data_DR6 # _chem_comp.id DR6 _chem_comp.name "ALPHA-[4-(1,1,3,3 - TETRAMETHYLBUTYL)PHENYL]-OMEGA-HYDROXY-POLY(OXY-1,2-ETHANEDIYL)" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C74 H142 O31" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "OCTYLPHENOXYPOLYETHOXYETHANOL; ALKYLPHENOL-HYDROXYPOLYOXYETHEYLENE; TRITON X-305; ANAPOE-305" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2005-03-16 _chem_comp.pdbx_modified_date 2020-05-27 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 1527.901 _chem_comp.one_letter_code ? _chem_comp.three_letter_code DR6 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag Y _chem_comp.pdbx_ideal_coordinates_details "OpenEye/OEToolkits V1.4.2" _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1YTZ _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_component_atom_id _chem_comp_atom.pdbx_component_comp_id _chem_comp_atom.pdbx_ordinal DR6 CAA CAA C 0 1 N N N 91.474 16.189 54.472 -26.670 -3.667 -4.440 CAA DR6 1 DR6 CAT CAT C 0 1 N N N 91.002 14.794 54.054 -26.516 -2.869 -5.759 CAT DR6 2 DR6 CAS CAS C 0 1 N N N 89.483 14.812 53.863 -27.900 -2.862 -6.438 CAS DR6 3 DR6 CAZ CAZ C 0 1 N N N 91.659 14.441 52.718 -26.129 -1.432 -5.390 CAZ DR6 4 DR6 CAU CAU C 0 1 N N N 91.426 13.753 55.098 -25.446 -3.613 -6.624 CAU DR6 5 DR6 CAV CAV C 0 1 N N N 90.685 13.785 56.442 -24.944 -3.059 -8.007 CAV DR6 6 DR6 CAB CAB C 0 1 N N N 89.276 13.202 56.290 -23.776 -3.979 -8.466 CAB DR6 7 DR6 CBA CBA C 0 1 N N N 90.563 15.213 56.982 -26.041 -3.216 -9.082 CBA DR6 8 DR6 CAW CAW C 0 1 Y N N 91.469 12.912 57.432 -24.367 -1.632 -7.912 CAW DR6 9 DR6 CAX CAX C 0 1 Y N N 92.271 13.493 58.412 -23.328 -1.412 -7.047 CAX DR6 10 DR6 CAY CAY C 0 1 Y N N 93.037 12.707 59.268 -22.806 -0.121 -6.960 CAY DR6 11 DR6 CAC CAC C 0 1 Y N N 91.436 11.522 57.329 -24.923 -0.656 -8.696 CAC DR6 12 DR6 CAD CAD C 0 1 Y N N 92.200 10.729 58.182 -24.401 0.635 -8.609 CAD DR6 13 DR6 CAE CAE C 0 1 Y N N 93.009 11.321 59.148 -23.342 0.902 -7.741 CAE DR6 14 DR6 OAF OAF O 0 1 N N N 93.866 10.558 59.879 -22.834 2.162 -7.655 OAF DR6 15 DR6 CAG CAG C 0 1 N N N 93.335 10.147 61.148 -22.280 2.554 -6.400 CAG DR6 16 DR6 CAH CAH C 0 1 N N N 94.432 9.375 61.867 -22.433 4.054 -6.239 CAH DR6 17 DR6 OAI OAI O 0 1 N N N 93.969 8.753 63.076 -21.727 4.708 -7.286 OAI DR6 18 DR6 CAJ CAJ C 0 1 N N N 93.956 9.665 64.186 -21.837 6.121 -7.184 CAJ DR6 19 DR6 CAK CAK C 0 1 N N N 93.710 8.861 65.453 -21.048 6.761 -8.310 CAK DR6 20 DR6 OAL OAL O 0 1 N N N 94.798 7.944 65.643 -19.680 6.389 -8.188 OAL DR6 21 DR6 CAM CAM C 0 1 N N N 94.369 6.802 66.398 -18.890 6.962 -9.220 CAM DR6 22 DR6 CAN CAN C 0 1 N N N 95.538 5.838 66.528 -17.444 6.550 -9.023 CAN DR6 23 DR6 OAO OAO O 0 1 N N N 95.138 4.575 67.082 -17.357 5.131 -9.056 OAO DR6 24 DR6 CAP CAP C 0 1 N N N 95.018 4.630 68.512 -16.020 4.687 -8.876 CAP DR6 25 DR6 CAQ CAQ C 0 1 N N N 94.804 3.212 69.046 -15.995 3.170 -8.896 CAQ DR6 26 DR6 OAR OAR O 0 1 N N N 93.620 2.656 68.468 -16.798 2.679 -7.830 OAR DR6 27 DR6 CA1 CA1 C 0 1 N N N ? ? ? -16.811 1.258 -7.801 CA1 DR6 28 DR6 CA2 CA2 C 0 1 N N N ? ? ? -17.661 0.795 -6.633 CA2 DR6 29 DR6 OA3 OA3 O 0 1 N N N ? ? ? -17.092 1.282 -5.423 OA3 DR6 30 DR6 CA4 CA4 C 0 1 N N N ? ? ? -17.850 0.878 -4.292 CA4 DR6 31 DR6 CA5 CA5 C 0 1 N N N ? ? ? -17.184 1.405 -3.036 CA5 DR6 32 DR6 OA6 OA6 O 0 1 N N N ? ? ? -15.874 0.858 -2.940 OA6 DR6 33 DR6 CA7 CA7 C 0 1 N N N ? ? ? -15.201 1.320 -1.778 CA7 DR6 34 DR6 CA8 CA8 C 0 1 N N N ? ? ? -13.824 0.687 -1.719 CA8 DR6 35 DR6 OBA OBA O 0 1 N N N ? ? ? -13.966 -0.727 -1.647 OBA DR6 36 DR6 CBB CBB C 0 1 N N N ? ? ? -12.703 -1.374 -1.589 CBB DR6 37 DR6 CBC CBC C 0 1 N N N ? ? ? -12.918 -2.872 -1.489 CBC DR6 38 DR6 OBD OBD O 0 1 N N N ? ? ? -13.655 -3.311 -2.624 OBD DR6 39 DR6 CBE CBE C 0 1 N N N ? ? ? -13.888 -4.712 -2.583 CBE DR6 40 DR6 CBF CBF C 0 1 N N N ? ? ? -14.695 -5.116 -3.802 CBF DR6 41 DR6 OBG OBG O 0 1 N N N ? ? ? -15.944 -4.434 -3.778 OBG DR6 42 DR6 CBH CBH C 0 1 N N N ? ? ? -16.744 -4.775 -4.901 CBH DR6 43 DR6 CBI CBI C 0 1 N N N ? ? ? -18.067 -4.039 -4.808 CBI DR6 44 DR6 OBJ OBJ O 0 1 N N N ? ? ? -18.737 -4.437 -3.618 OBJ DR6 45 DR6 CBK CBK C 0 1 N N N ? ? ? -19.987 -3.776 -3.478 CBK DR6 46 DR6 CBL CBL C 0 1 N N N ? ? ? -20.662 -4.257 -2.208 CBL DR6 47 DR6 OBM OBM O 0 1 N N N ? ? ? -20.883 -5.659 -2.303 OBM DR6 48 DR6 CBN CBN C 0 1 N N N ? ? ? -21.516 -6.166 -1.137 CBN DR6 49 DR6 CBO CBO C 0 1 N N N ? ? ? -21.746 -7.655 -1.306 CBO DR6 50 DR6 OBP OBP O 0 1 N N N ? ? ? -22.594 -7.869 -2.428 OBP DR6 51 DR6 CBQ CBQ C 0 1 N N N ? ? ? -22.845 -9.252 -2.635 CBQ DR6 52 DR6 CBR CBR C 0 1 N N N ? ? ? -23.770 -9.414 -3.825 CBR DR6 53 DR6 OBS OBS O 0 1 N N N ? ? ? -25.000 -8.753 -3.551 OBS DR6 54 DR6 CBT CBT C 0 1 N N N ? ? ? -25.908 -8.873 -4.637 CBT DR6 55 DR6 CBU CBU C 0 1 N N N ? ? ? -27.204 -8.171 -4.277 CBU DR6 56 DR6 OBV OBV O 0 1 N N N ? ? ? -27.765 -8.792 -3.127 OBV DR6 57 DR6 CBW CBW C 0 1 N N N ? ? ? -28.985 -8.173 -2.744 CBW DR6 58 DR6 CBX CBX C 0 1 N N N ? ? ? -29.545 -8.891 -1.531 CBX DR6 59 DR6 OBY OBY O 0 1 N N N ? ? ? -29.797 -10.249 -1.872 OBY DR6 60 DR6 CBZ CBZ C 0 1 N N N ? ? ? -30.325 -10.973 -0.769 CBZ DR6 61 DR6 CCA CCA C 0 1 N N N ? ? ? -30.572 -12.408 -1.192 CCA DR6 62 DR6 OCB OCB O 0 1 N N N ? ? ? -31.517 -12.422 -2.255 OCB DR6 63 DR6 CCC CCC C 0 1 N N N ? ? ? -31.772 -13.745 -2.708 CCC DR6 64 DR6 CCD CCD C 0 1 N N N ? ? ? -32.782 -13.695 -3.837 CCD DR6 65 DR6 OCE OCE O 0 1 N N N ? ? ? -33.993 -13.126 -3.353 OCE DR6 66 DR6 CCF CCF C 0 1 N N N ? ? ? -34.972 -13.035 -4.378 CCF DR6 67 DR6 CCG CCG C 0 1 N N N ? ? ? -36.235 -12.423 -3.802 CCG DR6 68 DR6 OCH OCH O 0 1 N N N ? ? ? -36.724 -13.261 -2.762 OCH DR6 69 DR6 CCI CCI C 0 1 N N N ? ? ? -37.899 -12.724 -2.170 CCI DR6 70 DR6 CCJ CCJ C 0 1 N N N ? ? ? -38.371 -13.658 -1.072 CCJ DR6 71 DR6 OCK OCK O 0 1 N N N ? ? ? -38.673 -14.927 -1.641 OCK DR6 72 DR6 CCL CCL C 0 1 N N N ? ? ? -39.101 -15.852 -0.651 CCL DR6 73 DR6 CCM CCM C 0 1 N N N ? ? ? -39.407 -17.181 -1.315 CCM DR6 74 DR6 OCN OCN O 0 1 N N N ? ? ? -40.450 -16.996 -2.264 OCN DR6 75 DR6 CCO CCO C 0 1 N N N ? ? ? -40.764 -18.208 -2.935 CCO DR6 76 DR6 CCP CCP C 0 1 N N N ? ? ? -41.878 -17.949 -3.930 CCP DR6 77 DR6 OCQ OCQ O 0 1 N N N ? ? ? -43.029 -17.491 -3.230 OCQ DR6 78 DR6 CCR CCR C 0 1 N N N ? ? ? -44.101 -17.210 -4.119 CCR DR6 79 DR6 CCS CCS C 0 1 N N N ? ? ? -45.295 -16.728 -3.317 CCS DR6 80 DR6 OCT OCT O 0 1 N N N ? ? ? -45.692 -17.753 -2.414 OCT DR6 81 DR6 CCU CCU C 0 1 N N N ? ? ? -46.797 -17.346 -1.618 CCU DR6 82 DR6 CCV CCV C 0 1 N N N ? ? ? -47.173 -18.476 -0.679 CCV DR6 83 DR6 OCW OCW O 0 1 N N N ? ? ? -47.544 -19.614 -1.448 OCW DR6 84 DR6 CCX CCX C 0 1 N N N ? ? ? -47.887 -20.714 -0.617 CCX DR6 85 DR6 CCY CCY C 0 1 N N N ? ? ? -48.273 -21.892 -1.491 CCY DR6 86 DR6 OCZ OCZ O 0 1 N N N ? ? ? -49.400 -21.535 -2.281 OCZ DR6 87 DR6 CDA CDA C 0 1 N N N ? ? ? -49.793 -22.598 -3.138 CDA DR6 88 DR6 CDB CDB C 0 1 N N N ? ? ? -50.995 -22.158 -3.952 CDB DR6 89 DR6 ODC ODC O 0 1 N N N ? ? ? -52.067 -21.850 -3.068 ODC DR6 90 DR6 CDD CDD C 0 1 N N N ? ? ? -53.216 -21.410 -3.778 CDD DR6 91 DR6 CDE CDE C 0 1 N N N ? ? ? -54.320 -21.097 -2.786 CDE DR6 92 DR6 ODF ODF O 0 1 N N N ? ? ? -54.642 -22.279 -2.062 ODF DR6 93 DR6 CDG CDG C 0 1 N N N ? ? ? -55.659 -22.039 -1.100 CDG DR6 94 DR6 CDH CDH C 0 1 N N N ? ? ? -55.958 -23.330 -0.363 CDH DR6 95 DR6 ODI ODI O 0 1 N N N ? ? ? -56.416 -24.301 -1.295 ODI DR6 96 DR6 CDJ CDJ C 0 1 N N N ? ? ? -56.692 -25.543 -0.661 CDJ DR6 97 DR6 CDK CDK C 0 1 N N N ? ? ? -57.175 -26.534 -1.703 CDK DR6 98 DR6 ODL ODL O 0 1 N N N ? ? ? -56.169 -26.691 -2.696 ODL DR6 99 DR6 CDM CDM C 0 1 N N N ? ? ? -56.561 -27.628 -3.689 CDM DR6 100 DR6 CDN CDN C 0 1 N N N ? ? ? -55.452 -27.752 -4.717 CDN DR6 101 DR6 ODO ODO O 0 1 N N N ? ? ? -55.242 -26.485 -5.328 ODO DR6 102 DR6 CDP CDP C 0 1 N N N ? ? ? -54.195 -26.537 -6.287 CDP DR6 103 DR6 CDQ CDQ C 0 1 N N N ? ? ? -54.018 -25.162 -6.902 CDQ DR6 104 DR6 ODR ODR O 0 1 N N N ? ? ? -55.227 -24.784 -7.549 ODR DR6 105 DR6 HA1 HA1 H 0 1 N N N 91.587 16.226 55.566 -25.731 -3.685 -3.876 HA1 DR6 106 DR6 HA2 HA2 H 0 1 N N N 92.441 16.407 53.996 -26.963 -4.704 -4.638 HA2 DR6 107 DR6 HA3 HA3 H 0 1 N N N 90.732 16.937 54.155 -27.434 -3.224 -3.791 HA3 DR6 108 DR6 H1S H1S H 0 1 N N N 88.989 14.816 54.846 -28.185 -3.866 -6.769 H1S DR6 109 DR6 H2S H2S H 0 1 N N N 89.195 15.714 53.304 -28.674 -2.515 -5.743 H2S DR6 110 DR6 H3SA H3SA H 0 0 N N N 89.174 13.918 53.302 -27.940 -2.197 -7.302 H3SA DR6 111 DR6 H1ZA H1ZA H 0 0 N N N 90.886 14.356 51.940 -26.862 -0.993 -4.702 H1ZA DR6 112 DR6 H2ZA H2ZA H 0 0 N N N 92.373 15.230 52.441 -25.157 -1.396 -4.888 H2ZA DR6 113 DR6 H3Z H3Z H 0 1 N N N 92.190 13.482 52.813 -26.096 -0.780 -6.267 H3Z DR6 114 DR6 H1UA H1UA H 0 0 N N N 91.253 12.761 54.656 -25.836 -4.627 -6.799 H1UA DR6 115 DR6 H2UA H2UA H 0 0 N N N 92.475 13.985 55.335 -24.566 -3.778 -5.989 H2UA DR6 116 DR6 H1B H1B H 0 1 N N N 88.827 13.062 57.285 -22.969 -4.021 -7.725 H1B DR6 117 DR6 H2B H2B H 0 1 N N N 88.655 13.893 55.701 -23.338 -3.629 -9.408 H2B DR6 118 DR6 H3B H3B H 0 1 N N N 89.335 12.232 55.775 -24.121 -5.008 -8.624 H3B DR6 119 DR6 HB1 HB1 H 0 1 N N N 90.534 15.189 58.081 -25.642 -3.045 -10.089 HB1 DR6 120 DR6 HB2 HB2 H 0 1 N N N 91.429 15.805 56.651 -26.460 -4.229 -9.074 HB2 DR6 121 DR6 HB3 HB3 H 0 1 N N N 89.638 15.671 56.601 -26.863 -2.509 -8.943 HB3 DR6 122 DR6 H1XA H1XA H 0 0 N N N 92.299 14.568 58.509 -22.903 -2.203 -6.434 H1XA DR6 123 DR6 H1Y H1Y H 0 1 N N N 93.652 13.172 60.024 -21.981 0.081 -6.282 H1Y DR6 124 DR6 H1C H1C H 0 1 N N N 90.812 11.056 56.581 -25.748 -0.855 -9.375 H1C DR6 125 DR6 H1D H1D H 0 1 N N N 92.165 9.653 58.094 -24.824 1.428 -9.220 H1D DR6 126 DR6 H1G H1G H 0 1 N N N 93.039 11.026 61.739 -22.812 2.016 -5.610 H1G DR6 127 DR6 H2G H2G H 0 1 N N N 92.443 9.519 61.011 -21.222 2.274 -6.390 H2G DR6 128 DR6 H1 H1 H 0 1 N N N 94.804 8.590 61.192 -22.018 4.393 -5.284 H1 DR6 129 DR6 H2 H2 H 0 1 N N N 95.221 10.091 62.140 -23.487 4.341 -6.305 H2 DR6 130 DR6 H1J H1J H 0 1 N N N 94.922 10.187 64.254 -22.897 6.386 -7.246 H1J DR6 131 DR6 H2J H2J H 0 1 N N N 93.164 10.417 64.052 -21.436 6.427 -6.214 H2J DR6 132 DR6 HK HK H 0 1 N N N 93.645 9.541 66.315 -21.109 7.853 -8.264 HK DR6 133 DR6 H2KA H2KA H 0 0 N N N 92.766 8.304 65.362 -21.412 6.412 -9.280 H2KA DR6 134 DR6 H1M H1M H 0 1 N N N 94.037 7.120 67.397 -19.275 6.606 -10.181 H1M DR6 135 DR6 H2M H2M H 0 1 N N N 93.530 6.307 65.886 -18.989 8.050 -9.163 H2M DR6 136 DR6 H1NA H1NA H 0 0 N N N 95.962 5.664 65.528 -17.064 6.893 -8.056 H1NA DR6 137 DR6 H2NA H2NA H 0 0 N N N 96.276 6.289 67.207 -16.819 6.950 -9.827 H2NA DR6 138 DR6 H1P H1P H 0 1 N N N 95.936 5.054 68.945 -15.411 5.102 -9.685 H1P DR6 139 DR6 H2P H2P H 0 1 N N N 94.164 5.266 68.790 -15.661 5.063 -7.914 H2P DR6 140 DR6 H1QA H1QA H 0 0 N N N 95.669 2.587 68.781 -14.977 2.791 -8.760 H1QA DR6 141 DR6 H2QA H2QA H 0 0 N N N 94.696 3.246 70.140 -16.406 2.793 -9.837 H2QA DR6 142 DR6 H11 H11 H 0 1 N N N ? ? ? -17.219 0.902 -8.751 H11 DR6 143 DR6 H12 H12 H 0 1 N N N ? ? ? -15.781 0.908 -7.687 H12 DR6 144 DR6 H21 H21 H 0 1 N N N ? ? ? -17.694 -0.297 -6.578 H21 DR6 145 DR6 H22 H22 H 0 1 N N N ? ? ? -18.677 1.192 -6.718 H22 DR6 146 DR6 H14 H14 H 0 1 N N N ? ? ? -18.863 1.278 -4.399 H14 DR6 147 DR6 H24 H24 H 0 1 N N N ? ? ? -17.885 -0.216 -4.276 H24 DR6 148 DR6 H15 H15 H 0 1 N N N ? ? ? -17.741 1.112 -2.140 H15 DR6 149 DR6 H25 H25 H 0 1 N N N ? ? ? -17.098 2.495 -3.076 H25 DR6 150 DR6 H17 H17 H 0 1 N N N ? ? ? -15.131 2.411 -1.834 H17 DR6 151 DR6 H27 H27 H 0 1 N N N ? ? ? -15.791 1.033 -0.903 H27 DR6 152 DR6 H18 H18 H 0 1 N N N ? ? ? -13.274 1.020 -0.834 H18 DR6 153 DR6 H28 H28 H 0 1 N N N ? ? ? -13.253 0.928 -2.620 H28 DR6 154 DR6 HAB HAB H 0 1 N N N ? ? ? -12.145 -1.116 -2.495 HAB DR6 155 DR6 HBB HBB H 0 1 N N N ? ? ? -12.168 -1.005 -0.709 HBB DR6 156 DR6 HAC HAC H 0 1 N N N ? ? ? -13.489 -3.130 -0.592 HAC DR6 157 DR6 HBC HBC H 0 1 N N N ? ? ? -11.959 -3.398 -1.480 HBC DR6 158 DR6 H1E H1E H 0 1 N N N ? ? ? -12.918 -5.219 -2.568 H1E DR6 159 DR6 H2E H2E H 0 1 N N N ? ? ? -14.438 -4.942 -1.666 H2E DR6 160 DR6 H1F H1F H 0 1 N N N ? ? ? -14.894 -6.192 -3.805 H1F DR6 161 DR6 H2F H2F H 0 1 N N N ? ? ? -14.169 -4.836 -4.720 H2F DR6 162 DR6 H1H H1H H 0 1 N N N ? ? ? -16.199 -4.494 -5.807 H1H DR6 163 DR6 H2H H2H H 0 1 N N N ? ? ? -16.907 -5.857 -4.890 H2H DR6 164 DR6 H1I H1I H 0 1 N N N ? ? ? -18.712 -4.278 -5.659 H1I DR6 165 DR6 H2I H2I H 0 1 N N N ? ? ? -17.901 -2.958 -4.763 H2I DR6 166 DR6 H1K H1K H 0 1 N N N ? ? ? -19.800 -2.698 -3.442 H1K DR6 167 DR6 H2K H2K H 0 1 N N N ? ? ? -20.600 -4.014 -4.352 H2K DR6 168 DR6 H1L H1L H 0 1 N N N ? ? ? -21.631 -3.768 -2.067 H1L DR6 169 DR6 H2L H2L H 0 1 N N N ? ? ? -20.023 -4.069 -1.340 H2L DR6 170 DR6 H1N H1N H 0 1 N N N ? ? ? -20.866 -5.962 -0.280 H1N DR6 171 DR6 H2N H2N H 0 1 N N N ? ? ? -22.468 -5.643 -1.009 H2N DR6 172 DR6 H1O H1O H 0 1 N N N ? ? ? -22.233 -8.082 -0.424 H1O DR6 173 DR6 H2O H2O H 0 1 N N N ? ? ? -20.799 -8.171 -1.490 H2O DR6 174 DR6 H1Q H1Q H 0 1 N N N ? ? ? -21.886 -9.750 -2.810 H1Q DR6 175 DR6 H2Q H2Q H 0 1 N N N ? ? ? -23.310 -9.655 -1.731 H2Q DR6 176 DR6 H1R H1R H 0 1 N N N ? ? ? -23.987 -10.470 -4.016 H1R DR6 177 DR6 H2R H2R H 0 1 N N N ? ? ? -23.329 -8.962 -4.718 H2R DR6 178 DR6 H1T H1T H 0 1 N N N ? ? ? -25.447 -8.421 -5.520 H1T DR6 179 DR6 H2T H2T H 0 1 N N N ? ? ? -26.087 -9.937 -4.818 H2T DR6 180 DR6 H1U H1U H 0 1 N N N ? ? ? -27.931 -8.242 -5.092 H1U DR6 181 DR6 H2U H2U H 0 1 N N N ? ? ? -27.017 -7.119 -4.041 H2U DR6 182 DR6 H1W H1W H 0 1 N N N ? ? ? -28.777 -7.122 -2.519 H1W DR6 183 DR6 H2W H2W H 0 1 N N N ? ? ? -29.682 -8.240 -3.584 H2W DR6 184 DR6 H1X H1X H 0 1 N N N ? ? ? -30.487 -8.440 -1.206 H1X DR6 185 DR6 H2X H2X H 0 1 N N N ? ? ? -28.824 -8.873 -0.708 H2X DR6 186 DR6 H1Z H1Z H 0 1 N N N ? ? ? -29.601 -10.922 0.050 H1Z DR6 187 DR6 H2Z H2Z H 0 1 N N N ? ? ? -31.261 -10.497 -0.463 H2Z DR6 188 DR6 H4A H4A H 0 1 N N N ? ? ? -30.980 -12.998 -0.366 H4A DR6 189 DR6 H5A H5A H 0 1 N N N ? ? ? -29.646 -12.867 -1.550 H5A DR6 190 DR6 HC4 HC4 H 0 1 N N N ? ? ? -30.824 -14.178 -3.045 HC4 DR6 191 DR6 HC5 HC5 H 0 1 N N N ? ? ? -32.164 -14.325 -1.868 HC5 DR6 192 DR6 H4D H4D H 0 1 N N N ? ? ? -33.004 -14.699 -4.213 H4D DR6 193 DR6 H5D H5D H 0 1 N N N ? ? ? -32.413 -13.069 -4.655 H5D DR6 194 DR6 H3F H3F H 0 1 N N N ? ? ? -34.565 -12.416 -5.183 H3F DR6 195 DR6 H4F H4F H 0 1 N N N ? ? ? -35.171 -14.043 -4.752 H4F DR6 196 DR6 H3G H3G H 0 1 N N N ? ? ? -37.014 -12.337 -4.565 H3G DR6 197 DR6 H4G H4G H 0 1 N N N ? ? ? -36.024 -11.438 -3.377 H4G DR6 198 DR6 H3I H3I H 0 1 N N N ? ? ? -37.656 -11.735 -1.769 H3I DR6 199 DR6 H4I H4I H 0 1 N N N ? ? ? -38.662 -12.630 -2.947 H4I DR6 200 DR6 H3J H3J H 0 1 N N N ? ? ? -39.277 -13.276 -0.592 H3J DR6 201 DR6 H4J H4J H 0 1 N N N ? ? ? -37.586 -13.797 -0.323 H4J DR6 202 DR6 H3L H3L H 0 1 N N N ? ? ? -38.300 -15.955 0.088 H3L DR6 203 DR6 H4L H4L H 0 1 N N N ? ? ? -39.997 -15.449 -0.170 H4L DR6 204 DR6 H3M H3M H 0 1 N N N ? ? ? -39.741 -17.921 -0.581 H3M DR6 205 DR6 H4M H4M H 0 1 N N N ? ? ? -38.525 -17.557 -1.843 H4M DR6 206 DR6 H3O H3O H 0 1 N N N ? ? ? -39.859 -18.563 -3.439 H3O DR6 207 DR6 H4O H4O H 0 1 N N N ? ? ? -41.081 -18.941 -2.188 H4O DR6 208 DR6 H3P H3P H 0 1 N N N ? ? ? -42.148 -18.863 -4.468 H3P DR6 209 DR6 H4P H4P H 0 1 N N N ? ? ? -41.581 -17.175 -4.645 H4P DR6 210 DR6 H3R H3R H 0 1 N N N ? ? ? -43.766 -16.445 -4.826 H3R DR6 211 DR6 H4R H4R H 0 1 N N N ? ? ? -44.349 -18.129 -4.658 H4R DR6 212 DR6 H3S H3S H 0 1 N N N ? ? ? -46.143 -16.501 -3.969 H3S DR6 213 DR6 H4S H4S H 0 1 N N N ? ? ? -45.031 -15.841 -2.733 H4S DR6 214 DR6 H3U H3U H 0 1 N N N ? ? ? -46.504 -16.451 -1.061 H3U DR6 215 DR6 H4U H4U H 0 1 N N N ? ? ? -47.630 -17.109 -2.285 H4U DR6 216 DR6 H3V H3V H 0 1 N N N ? ? ? -48.023 -18.198 -0.049 H3V DR6 217 DR6 H4V H4V H 0 1 N N N ? ? ? -46.321 -18.751 -0.050 H4V DR6 218 DR6 H3X H3X H 0 1 N N N ? ? ? -47.020 -20.953 0.007 H3X DR6 219 DR6 H3Y H3Y H 0 1 N N N ? ? ? -48.727 -20.416 0.017 H3Y DR6 220 DR6 HCY1 1HCY H 0 0 N N N ? ? ? -48.544 -22.761 -0.883 HCY1 DR6 221 DR6 HCY2 2HCY H 0 0 N N N ? ? ? -47.452 -22.155 -2.164 HCY2 DR6 222 DR6 H6A H6A H 0 1 N N N ? ? ? -48.947 -22.844 -3.786 H6A DR6 223 DR6 H6B H6B H 0 1 N N N ? ? ? -50.047 -23.462 -2.517 H6B DR6 224 DR6 HDA1 HDA1 H 0 0 N N N ? ? ? -51.328 -22.954 -4.626 HDA1 DR6 225 DR6 HDA2 HDA2 H 0 0 N N N ? ? ? -50.759 -21.260 -4.530 HDA2 DR6 226 DR6 HDB1 HDB1 H 0 0 N N N ? ? ? -52.941 -20.522 -4.355 HDB1 DR6 227 DR6 HDB2 HDB2 H 0 0 N N N ? ? ? -53.527 -22.209 -4.457 HDB2 DR6 228 DR6 HDC1 HDC1 H 0 0 N N N ? ? ? -55.225 -20.754 -3.298 HDC1 DR6 229 DR6 HDC2 HDC2 H 0 0 N N N ? ? ? -53.990 -20.337 -2.072 HDC2 DR6 230 DR6 HDD1 HDD1 H 0 0 N N N ? ? ? -55.302 -21.266 -0.412 HDD1 DR6 231 DR6 HDD2 HDD2 H 0 0 N N N ? ? ? -56.550 -21.683 -1.624 HDD2 DR6 232 DR6 HZH1 HZH1 H 0 0 N N N ? ? ? -56.739 -23.184 0.389 HZH1 DR6 233 DR6 HZH2 HZH2 H 0 0 N N N ? ? ? -55.053 -23.716 0.116 HZH2 DR6 234 DR6 HDE1 HDE1 H 0 0 N N N ? ? ? -55.772 -25.892 -0.182 HDE1 DR6 235 DR6 HDE2 HDE2 H 0 0 N N N ? ? ? -57.463 -25.377 0.097 HDE2 DR6 236 DR6 HDF1 HDF1 H 0 0 N N N ? ? ? -58.086 -26.177 -2.193 HDF1 DR6 237 DR6 HDF2 HDF2 H 0 0 N N N ? ? ? -57.360 -27.510 -1.245 HDF2 DR6 238 DR6 HDG1 HDG1 H 0 0 N N N ? ? ? -56.752 -28.587 -3.197 HDG1 DR6 239 DR6 HDG2 HDG2 H 0 0 N N N ? ? ? -57.480 -27.266 -4.159 HDG2 DR6 240 DR6 HDH1 HDH1 H 0 0 N N N ? ? ? -55.719 -28.468 -5.500 HDH1 DR6 241 DR6 HDH2 HDH2 H 0 0 N N N ? ? ? -54.519 -28.061 -4.238 HDH2 DR6 242 DR6 HDI1 HDI1 H 0 0 N N N ? ? ? -53.282 -26.863 -5.778 HDI1 DR6 243 DR6 HDI2 HDI2 H 0 0 N N N ? ? ? -54.470 -27.267 -7.054 HDI2 DR6 244 DR6 HDJ1 HDJ1 H 0 0 N N N ? ? ? -53.218 -25.164 -7.648 HDJ1 DR6 245 DR6 HDJ2 HDJ2 H 0 0 N N N ? ? ? -53.798 -24.422 -6.127 HDJ2 DR6 246 DR6 HDK1 HDK1 H 0 0 N N N ? ? ? -55.090 -24.925 -8.500 HDK1 DR6 247 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal DR6 CAA CAT SING N N 1 DR6 CAA HA1 SING N N 2 DR6 CAA HA2 SING N N 3 DR6 CAA HA3 SING N N 4 DR6 CAT CAS SING N N 5 DR6 CAT CAZ SING N N 6 DR6 CAT CAU SING N N 7 DR6 CAS H1S SING N N 8 DR6 CAS H2S SING N N 9 DR6 CAS H3SA SING N N 10 DR6 CAZ H1ZA SING N N 11 DR6 CAZ H2ZA SING N N 12 DR6 CAZ H3Z SING N N 13 DR6 CAU CAV SING N N 14 DR6 CAU H1UA SING N N 15 DR6 CAU H2UA SING N N 16 DR6 CAV CAB SING N N 17 DR6 CAV CBA SING N N 18 DR6 CAV CAW SING N N 19 DR6 CAB H1B SING N N 20 DR6 CAB H2B SING N N 21 DR6 CAB H3B SING N N 22 DR6 CBA HB1 SING N N 23 DR6 CBA HB2 SING N N 24 DR6 CBA HB3 SING N N 25 DR6 CAW CAX DOUB Y N 26 DR6 CAW CAC SING Y N 27 DR6 CAX CAY SING Y N 28 DR6 CAX H1XA SING N N 29 DR6 CAY CAE DOUB Y N 30 DR6 CAY H1Y SING N N 31 DR6 CAC CAD DOUB Y N 32 DR6 CAC H1C SING N N 33 DR6 CAD CAE SING Y N 34 DR6 CAD H1D SING N N 35 DR6 CAE OAF SING N N 36 DR6 OAF CAG SING N N 37 DR6 CAG CAH SING N N 38 DR6 CAG H1G SING N N 39 DR6 CAG H2G SING N N 40 DR6 CAH OAI SING N N 41 DR6 CAH H1 SING N N 42 DR6 CAH H2 SING N N 43 DR6 OAI CAJ SING N N 44 DR6 CAJ CAK SING N N 45 DR6 CAJ H1J SING N N 46 DR6 CAJ H2J SING N N 47 DR6 CAK OAL SING N N 48 DR6 CAK HK SING N N 49 DR6 CAK H2KA SING N N 50 DR6 OAL CAM SING N N 51 DR6 CAM CAN SING N N 52 DR6 CAM H1M SING N N 53 DR6 CAM H2M SING N N 54 DR6 CAN OAO SING N N 55 DR6 CAN H1NA SING N N 56 DR6 CAN H2NA SING N N 57 DR6 OAO CAP SING N N 58 DR6 CAP CAQ SING N N 59 DR6 CAP H1P SING N N 60 DR6 CAP H2P SING N N 61 DR6 CAQ OAR SING N N 62 DR6 CAQ H1QA SING N N 63 DR6 CAQ H2QA SING N N 64 DR6 OAR CA1 SING N N 65 DR6 CA1 CA2 SING N N 66 DR6 CA1 H11 SING N N 67 DR6 CA1 H12 SING N N 68 DR6 CA2 OA3 SING N N 69 DR6 CA2 H21 SING N N 70 DR6 CA2 H22 SING N N 71 DR6 OA3 CA4 SING N N 72 DR6 CA4 CA5 SING N N 73 DR6 CA4 H14 SING N N 74 DR6 CA4 H24 SING N N 75 DR6 CA5 OA6 SING N N 76 DR6 CA5 H15 SING N N 77 DR6 CA5 H25 SING N N 78 DR6 OA6 CA7 SING N N 79 DR6 CA7 CA8 SING N N 80 DR6 CA7 H17 SING N N 81 DR6 CA7 H27 SING N N 82 DR6 CA8 OBA SING N N 83 DR6 CA8 H18 SING N N 84 DR6 CA8 H28 SING N N 85 DR6 OBA CBB SING N N 86 DR6 CBB CBC SING N N 87 DR6 CBB HAB SING N N 88 DR6 CBB HBB SING N N 89 DR6 CBC OBD SING N N 90 DR6 CBC HAC SING N N 91 DR6 CBC HBC SING N N 92 DR6 OBD CBE SING N N 93 DR6 CBE CBF SING N N 94 DR6 CBE H1E SING N N 95 DR6 CBE H2E SING N N 96 DR6 CBF OBG SING N N 97 DR6 CBF H1F SING N N 98 DR6 CBF H2F SING N N 99 DR6 OBG CBH SING N N 100 DR6 CBH CBI SING N N 101 DR6 CBH H1H SING N N 102 DR6 CBH H2H SING N N 103 DR6 CBI OBJ SING N N 104 DR6 CBI H1I SING N N 105 DR6 CBI H2I SING N N 106 DR6 OBJ CBK SING N N 107 DR6 CBK CBL SING N N 108 DR6 CBK H1K SING N N 109 DR6 CBK H2K SING N N 110 DR6 CBL OBM SING N N 111 DR6 CBL H1L SING N N 112 DR6 CBL H2L SING N N 113 DR6 OBM CBN SING N N 114 DR6 CBN CBO SING N N 115 DR6 CBN H1N SING N N 116 DR6 CBN H2N SING N N 117 DR6 CBO OBP SING N N 118 DR6 CBO H1O SING N N 119 DR6 CBO H2O SING N N 120 DR6 OBP CBQ SING N N 121 DR6 CBQ CBR SING N N 122 DR6 CBQ H1Q SING N N 123 DR6 CBQ H2Q SING N N 124 DR6 CBR OBS SING N N 125 DR6 CBR H1R SING N N 126 DR6 CBR H2R SING N N 127 DR6 OBS CBT SING N N 128 DR6 CBT CBU SING N N 129 DR6 CBT H1T SING N N 130 DR6 CBT H2T SING N N 131 DR6 CBU OBV SING N N 132 DR6 CBU H1U SING N N 133 DR6 CBU H2U SING N N 134 DR6 OBV CBW SING N N 135 DR6 CBW CBX SING N N 136 DR6 CBW H1W SING N N 137 DR6 CBW H2W SING N N 138 DR6 CBX OBY SING N N 139 DR6 CBX H1X SING N N 140 DR6 CBX H2X SING N N 141 DR6 OBY CBZ SING N N 142 DR6 CBZ CCA SING N N 143 DR6 CBZ H1Z SING N N 144 DR6 CBZ H2Z SING N N 145 DR6 CCA OCB SING N N 146 DR6 CCA H4A SING N N 147 DR6 CCA H5A SING N N 148 DR6 OCB CCC SING N N 149 DR6 CCC CCD SING N N 150 DR6 CCC HC4 SING N N 151 DR6 CCC HC5 SING N N 152 DR6 CCD OCE SING N N 153 DR6 CCD H4D SING N N 154 DR6 CCD H5D SING N N 155 DR6 OCE CCF SING N N 156 DR6 CCF CCG SING N N 157 DR6 CCF H3F SING N N 158 DR6 CCF H4F SING N N 159 DR6 CCG OCH SING N N 160 DR6 CCG H3G SING N N 161 DR6 CCG H4G SING N N 162 DR6 OCH CCI SING N N 163 DR6 CCI CCJ SING N N 164 DR6 CCI H3I SING N N 165 DR6 CCI H4I SING N N 166 DR6 CCJ OCK SING N N 167 DR6 CCJ H3J SING N N 168 DR6 CCJ H4J SING N N 169 DR6 OCK CCL SING N N 170 DR6 CCL CCM SING N N 171 DR6 CCL H3L SING N N 172 DR6 CCL H4L SING N N 173 DR6 CCM OCN SING N N 174 DR6 CCM H3M SING N N 175 DR6 CCM H4M SING N N 176 DR6 OCN CCO SING N N 177 DR6 CCO CCP SING N N 178 DR6 CCO H3O SING N N 179 DR6 CCO H4O SING N N 180 DR6 CCP OCQ SING N N 181 DR6 CCP H3P SING N N 182 DR6 CCP H4P SING N N 183 DR6 OCQ CCR SING N N 184 DR6 CCR CCS SING N N 185 DR6 CCR H3R SING N N 186 DR6 CCR H4R SING N N 187 DR6 CCS OCT SING N N 188 DR6 CCS H3S SING N N 189 DR6 CCS H4S SING N N 190 DR6 OCT CCU SING N N 191 DR6 CCU CCV SING N N 192 DR6 CCU H3U SING N N 193 DR6 CCU H4U SING N N 194 DR6 CCV OCW SING N N 195 DR6 CCV H3V SING N N 196 DR6 CCV H4V SING N N 197 DR6 OCW CCX SING N N 198 DR6 CCX CCY SING N N 199 DR6 CCX H3X SING N N 200 DR6 CCX H3Y SING N N 201 DR6 CCY OCZ SING N N 202 DR6 CCY HCY1 SING N N 203 DR6 CCY HCY2 SING N N 204 DR6 OCZ CDA SING N N 205 DR6 CDA CDB SING N N 206 DR6 CDA H6A SING N N 207 DR6 CDA H6B SING N N 208 DR6 CDB ODC SING N N 209 DR6 CDB HDA1 SING N N 210 DR6 CDB HDA2 SING N N 211 DR6 ODC CDD SING N N 212 DR6 CDD CDE SING N N 213 DR6 CDD HDB1 SING N N 214 DR6 CDD HDB2 SING N N 215 DR6 CDE ODF SING N N 216 DR6 CDE HDC1 SING N N 217 DR6 CDE HDC2 SING N N 218 DR6 ODF CDG SING N N 219 DR6 CDG CDH SING N N 220 DR6 CDG HDD1 SING N N 221 DR6 CDG HDD2 SING N N 222 DR6 CDH ODI SING N N 223 DR6 CDH HZH1 SING N N 224 DR6 CDH HZH2 SING N N 225 DR6 ODI CDJ SING N N 226 DR6 CDJ CDK SING N N 227 DR6 CDJ HDE1 SING N N 228 DR6 CDJ HDE2 SING N N 229 DR6 CDK ODL SING N N 230 DR6 CDK HDF1 SING N N 231 DR6 CDK HDF2 SING N N 232 DR6 ODL CDM SING N N 233 DR6 CDM CDN SING N N 234 DR6 CDM HDG1 SING N N 235 DR6 CDM HDG2 SING N N 236 DR6 CDN ODO SING N N 237 DR6 CDN HDH1 SING N N 238 DR6 CDN HDH2 SING N N 239 DR6 ODO CDP SING N N 240 DR6 CDP CDQ SING N N 241 DR6 CDP HDI1 SING N N 242 DR6 CDP HDI2 SING N N 243 DR6 CDQ ODR SING N N 244 DR6 CDQ HDJ1 SING N N 245 DR6 CDQ HDJ2 SING N N 246 DR6 ODR HDK1 SING N N 247 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor DR6 SMILES ACDLabs 10.04 "OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOc1ccc(cc1)C(CC(C)(C)C)(C)C" DR6 SMILES_CANONICAL CACTVS 3.341 "CC(C)(C)CC(C)(C)c1ccc(OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO)cc1" DR6 SMILES CACTVS 3.341 "CC(C)(C)CC(C)(C)c1ccc(OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO)cc1" DR6 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(C)(C)CC(C)(C)c1ccc(cc1)OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO" DR6 SMILES "OpenEye OEToolkits" 1.5.0 "CC(C)(C)CC(C)(C)c1ccc(cc1)OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO" DR6 InChI InChI 1.03 "InChI=1S/C74H142O31/c1-73(2,3)70-74(4,5)71-6-8-72(9-7-71)105-69-68-104-67-66-103-65-64-102-63-62-101-61-60-100-59-58-99-57-56-98-55-54-97-53-52-96-51-50-95-49-48-94-47-46-93-45-44-92-43-42-91-41-40-90-39-38-89-37-36-88-35-34-87-33-32-86-31-30-85-29-28-84-27-26-83-25-24-82-23-22-81-21-20-80-19-18-79-17-16-78-15-14-77-13-12-76-11-10-75/h6-9,75H,10-70H2,1-5H3" DR6 InChIKey InChI 1.03 WEGJDERSZWOWIB-UHFFFAOYSA-N # loop_ _pdbx_chem_comp_identifier.comp_id _pdbx_chem_comp_identifier.type _pdbx_chem_comp_identifier.program _pdbx_chem_comp_identifier.program_version _pdbx_chem_comp_identifier.identifier DR6 "SYSTEMATIC NAME" ACDLabs 10.04 "89-[4-(1,1,3,3-tetramethylbutyl)phenoxy]-3,6,9,12,15,18,21,24,27,30,33,36,39,42,45,48,51,54,57,60,63,66,69,72,75,78,81,84,87-nonacosaoxanonaoctacontan-1-ol" DR6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site DR6 "Create component" 2005-03-16 RCSB DR6 "Modify descriptor" 2011-06-04 RCSB DR6 "Modify synonyms" 2020-05-27 PDBE # loop_ _pdbx_chem_comp_synonyms.ordinal _pdbx_chem_comp_synonyms.comp_id _pdbx_chem_comp_synonyms.name _pdbx_chem_comp_synonyms.provenance _pdbx_chem_comp_synonyms.type 1 DR6 OCTYLPHENOXYPOLYETHOXYETHANOL ? ? 2 DR6 ALKYLPHENOL-HYDROXYPOLYOXYETHEYLENE ? ? 3 DR6 "TRITON X-305" ? ? 4 DR6 ANAPOE-305 ? ? #