data_4S0 # _chem_comp.id 4S0 _chem_comp.name "DENDRON D2-1" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C49 H80 N10 O33" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-08-08 _chem_comp.pdbx_modified_date 2014-11-07 _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 1337.207 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 4S0 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag Y _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 4UW4 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 4S0 OBC OBC O 0 1 N N N -6.355 -16.232 15.122 0.999 3.179 -1.721 OBC 4S0 1 4S0 CBD CBD C 0 1 N N N -5.954 -14.893 14.921 1.207 1.954 -2.427 CBD 4S0 2 4S0 CN1 CN1 C 0 1 N N N ? ? ? 1.874 4.236 -2.121 CN1 4S0 3 4S0 CL1 CL1 C 0 1 Y N N ? ? ? 1.568 5.473 -1.316 CL1 4S0 4 4S0 CM1 CM1 C 0 1 Y N N ? ? ? 0.622 5.601 -0.357 CM1 4S0 5 4S0 NK1 NK1 N 0 1 Y N N ? ? ? 2.182 6.658 -1.405 NK1 4S0 6 4S0 NJ1 NJ1 N 0 1 Y N N ? ? ? 1.648 7.468 -0.561 NJ1 4S0 7 4S0 NI1 NI1 N 0 1 Y N N ? ? ? 0.707 6.876 0.089 NI1 4S0 8 4S0 CB1 CB1 C 0 1 N N R ? ? ? -0.124 7.477 1.135 CB1 4S0 9 4S0 CA1 CA1 C 0 1 N N R ? ? ? -0.656 8.828 0.650 CA1 4S0 10 4S0 OH1 OH1 O 0 1 N N N ? ? ? 0.441 9.676 0.302 OH1 4S0 11 4S0 CZ1 CZ1 C 0 1 N N R ? ? ? -1.542 8.608 -0.580 CZ1 4S0 12 4S0 OG1 OG1 O 0 1 N N N ? ? ? -0.760 8.056 -1.641 OG1 4S0 13 4S0 OC1 OC1 O 0 1 N N N ? ? ? -1.223 6.611 1.427 OC1 4S0 14 4S0 CD1 CD1 C 0 1 N N R ? ? ? -2.060 6.331 0.303 CD1 4S0 15 4S0 CE1 CE1 C 0 1 N N N ? ? ? -3.179 5.378 0.725 CE1 4S0 16 4S0 OF1 OF1 O 0 1 N N N ? ? ? -2.616 4.119 1.100 OF1 4S0 17 4S0 CY1 CY1 C 0 1 N N S ? ? ? -2.669 7.636 -0.216 CY1 4S0 18 4S0 OS1 OS1 O 0 1 N N N ? ? ? -3.490 8.217 0.800 OS1 4S0 19 4S0 CR1 CR1 C 0 1 N N S ? ? ? -4.582 8.988 0.295 CR1 4S0 20 4S0 OM1 OM1 O 0 1 N N N ? ? ? -5.544 8.117 -0.304 OM1 4S0 21 4S0 CN2 CN2 C 0 1 N N R ? ? ? -6.671 8.791 -0.867 CN2 4S0 22 4S0 CT1 CT1 C 0 1 N N N ? ? ? -7.614 7.766 -1.502 CT1 4S0 23 4S0 OU1 OU1 O 0 1 N N N ? ? ? -6.960 7.137 -2.605 OU1 4S0 24 4S0 CO1 CO1 C 0 1 N N R ? ? ? -7.411 9.552 0.235 CO1 4S0 25 4S0 OV1 OV1 O 0 1 N N N ? ? ? -7.903 8.627 1.207 OV1 4S0 26 4S0 CP1 CP1 C 0 1 N N S ? ? ? -6.444 10.533 0.906 CP1 4S0 27 4S0 OW1 OW1 O 0 1 N N N ? ? ? -7.107 11.196 1.985 OW1 4S0 28 4S0 CQ1 CQ1 C 0 1 N N R ? ? ? -5.239 9.757 1.444 CQ1 4S0 29 4S0 OX1 OX1 O 0 1 N N N ? ? ? -5.673 8.837 2.448 OX1 4S0 30 4S0 CBE CBE C 0 1 N N R -5.644 -14.711 13.422 0.222 0.899 -1.920 CBE 4S0 31 4S0 CBH CBH C 0 1 N N N -5.713 -16.091 12.697 0.446 0.670 -0.424 CBH 4S0 32 4S0 OBJ OBJ O 0 1 N N N -6.900 -16.194 11.907 1.783 0.216 -0.207 OBJ 4S0 33 4S0 CDN CDN C 0 1 N N N -7.956 -17.025 12.486 2.097 -0.030 1.166 CDN 4S0 34 4S0 CDL CDL C 0 1 Y N N -8.997 -16.043 13.154 3.524 -0.502 1.277 CDL 4S0 35 4S0 CDM CDM C 0 1 Y N N -10.084 -15.320 12.492 4.401 -0.677 0.261 CDM 4S0 36 4S0 NDK NDK N 0 1 Y N N -9.048 -15.689 14.457 4.175 -0.823 2.401 NDK 4S0 37 4S0 NDJ NDJ N 0 1 Y N N -10.055 -14.824 14.609 5.374 -1.179 2.100 NDJ 4S0 38 4S0 NDI NDI N 0 1 Y N N -10.705 -14.605 13.475 5.553 -1.107 0.827 NDI 4S0 39 4S0 CDB CDB C 0 1 N N R -11.812 -13.742 13.253 6.791 -1.431 0.114 CDB 4S0 40 4S0 CDA CDA C 0 1 N N R -12.929 -13.782 14.290 7.946 -0.616 0.701 CDA 4S0 41 4S0 ODH ODH O 0 1 N N N -12.577 -14.575 15.467 8.064 -0.892 2.098 ODH 4S0 42 4S0 CCZ CCZ C 0 1 N N R -13.522 -12.469 14.721 9.247 -1.004 -0.009 CCZ 4S0 43 4S0 ODG ODG O 0 1 N N N -13.842 -12.496 16.155 10.342 -0.302 0.583 ODG 4S0 44 4S0 ODC ODC O 0 1 N N N -11.199 -12.429 13.047 7.072 -2.825 0.256 ODC 4S0 45 4S0 CDD CDD C 0 1 N N R -12.211 -11.370 12.978 8.252 -3.255 -0.426 CDD 4S0 46 4S0 CDE CDE C 0 1 N N N -11.518 -10.148 12.424 8.436 -4.761 -0.228 CDE 4S0 47 4S0 ODF ODF O 0 1 N N N -10.434 -9.662 13.130 7.359 -5.459 -0.857 ODF 4S0 48 4S0 CCY CCY C 0 1 N N S -12.772 -11.245 14.381 9.465 -2.513 0.139 CCY 4S0 49 4S0 OCS OCS O 0 1 N N N -13.699 -10.129 14.413 10.638 -2.898 -0.581 OCS 4S0 50 4S0 CCR CCR C 0 1 N N S -13.186 -9.031 15.088 11.839 -2.846 0.193 CCR 4S0 51 4S0 OCM OCM O 0 1 N N N -12.940 -9.406 16.492 12.111 -1.492 0.559 OCM 4S0 52 4S0 CCN CCN C 0 1 N N R -12.455 -8.264 17.250 13.282 -1.328 1.361 CCN 4S0 53 4S0 CCT CCT C 0 1 N N N -12.207 -8.733 18.654 13.457 0.150 1.714 CCT 4S0 54 4S0 OCU OCU O 0 1 N N N -11.282 -9.777 18.583 12.371 0.574 2.540 OCU 4S0 55 4S0 CCO CCO C 0 1 N N R -13.461 -7.122 17.198 14.506 -1.814 0.580 CCO 4S0 56 4S0 OCV OCV O 0 1 N N N -14.666 -7.541 17.890 14.671 -1.016 -0.594 OCV 4S0 57 4S0 CCP CCP C 0 1 N N S -13.769 -6.746 15.793 14.297 -3.278 0.178 CCP 4S0 58 4S0 OCW OCW O 0 1 N N N -14.812 -5.725 15.681 15.401 -3.718 -0.614 OCW 4S0 59 4S0 CCQ CCQ C 0 1 N N R -14.176 -7.888 14.982 13.004 -3.393 -0.635 CCQ 4S0 60 4S0 OCX OCX O 0 1 N N N -14.279 -7.451 13.595 12.761 -4.765 -0.954 OCX 4S0 61 4S0 NBF NBF N 0 1 N N N -6.605 -13.767 12.840 -1.153 1.366 -2.144 NBF 4S0 62 4S0 CBG CBG C 0 1 N N N -4.211 -14.122 13.294 0.445 -0.412 -2.676 CBG 4S0 63 4S0 OBI OBI O 0 1 N N N -3.273 -15.122 13.729 -0.550 -1.361 -2.286 OBI 4S0 64 4S0 CCL CCL C 0 1 N N N -2.205 -15.348 12.790 -0.432 -2.628 -2.938 CCL 4S0 65 4S0 CCJ CCJ C 0 1 Y N N -1.063 -14.355 13.069 -1.525 -3.545 -2.454 CCJ 4S0 66 4S0 CCK CCK C 0 1 Y N N -0.741 -13.157 12.303 -2.486 -3.253 -1.547 CCK 4S0 67 4S0 NCI NCI N 0 1 Y N N -0.142 -14.432 14.079 -1.740 -4.808 -2.842 NCI 4S0 68 4S0 NCH NCH N 0 1 Y N N 0.690 -13.388 13.977 -2.763 -5.268 -2.212 NCH 4S0 69 4S0 NCG NCG N 0 1 Y N N 0.357 -12.622 12.945 -3.241 -4.369 -1.425 NCG 4S0 70 4S0 CBZ CBZ C 0 1 N N R 1.049 -11.436 12.569 -4.406 -4.525 -0.550 CBZ 4S0 71 4S0 CBY CBY C 0 1 N N R 0.945 -11.202 11.083 -5.611 -4.976 -1.380 CBY 4S0 72 4S0 OCF OCF O 0 1 N N N 1.526 -12.347 10.390 -5.932 -3.969 -2.342 OCF 4S0 73 4S0 CBX CBX C 0 1 N N R 1.659 -9.947 10.713 -6.808 -5.196 -0.449 CBX 4S0 74 4S0 OCE OCE O 0 1 N N N 1.459 -9.700 9.275 -7.917 -5.687 -1.205 OCE 4S0 75 4S0 OCA OCA O 0 1 N N N 0.505 -10.297 13.303 -4.123 -5.507 0.449 OCA 4S0 76 4S0 CCB CCB C 0 1 N N R 1.254 -9.063 12.979 -5.189 -5.720 1.376 CCB 4S0 77 4S0 CCC CCC C 0 1 N N N 0.671 -7.972 13.785 -4.765 -6.765 2.410 CCC 4S0 78 4S0 OCD OCD O 0 1 N N N 0.797 -8.281 15.135 -3.683 -6.252 3.190 OCD 4S0 79 4S0 CBW CBW C 0 1 N N S 1.175 -8.784 11.492 -6.425 -6.219 0.624 CBW 4S0 80 4S0 OBQ OBQ O 0 1 N N N 2.007 -7.606 11.169 -7.510 -6.378 1.541 OBQ 4S0 81 4S0 CBP CBP C 0 1 N N S 1.270 -6.486 10.844 -8.437 -7.401 1.172 CBP 4S0 82 4S0 OBK OBK O 0 1 N N N 0.489 -6.724 9.594 -9.090 -7.037 -0.046 OBK 4S0 83 4S0 CBL CBL C 0 1 N N R -0.207 -5.492 9.179 -10.024 -8.009 -0.520 CBL 4S0 84 4S0 CBR CBR C 0 1 N N N -1.010 -5.804 7.968 -10.637 -7.527 -1.837 CBR 4S0 85 4S0 OBS OBS O 0 1 N N N -1.856 -6.915 8.324 -9.620 -7.460 -2.839 OBS 4S0 86 4S0 CBM CBM C 0 1 N N R 0.770 -4.350 8.906 -11.132 -8.198 0.519 CBM 4S0 87 4S0 OBT OBT O 0 1 N N N 1.700 -4.701 7.865 -11.839 -6.969 0.694 OBT 4S0 88 4S0 CBN CBN C 0 1 N N S 1.529 -4.085 10.178 -10.506 -8.622 1.851 CBN 4S0 89 4S0 OBU OBU O 0 1 N N N 2.548 -3.069 9.972 -11.525 -8.730 2.846 OBU 4S0 90 4S0 CBO CBO C 0 1 N N R 2.207 -5.301 10.680 -9.481 -7.567 2.279 CBO 4S0 91 4S0 OBV OBV O 0 1 N N N ? ? ? -10.144 -6.320 2.500 OBV 4S0 92 4S0 HBD1 HBD1 H 0 0 N N N -6.764 -14.211 15.221 1.048 2.118 -3.493 HBD1 4S0 93 4S0 HBD2 HBD2 H 0 0 N N N -5.055 -14.679 15.517 2.227 1.608 -2.261 HBD2 4S0 94 4S0 HBH1 HBH1 H 0 0 N N N -4.835 -16.199 12.043 0.287 1.604 0.114 HBH1 4S0 95 4S0 HBH2 HBH2 H 0 0 N N N -5.710 -16.893 13.449 -0.257 -0.082 -0.063 HBH2 4S0 96 4S0 HBF1 HBF1 H 0 0 N N N -6.407 -13.646 11.867 -1.326 1.525 -3.125 HBF1 4S0 97 4S0 HBF2 HBF2 H 0 0 N N N -7.532 -14.125 12.949 -1.822 0.716 -1.759 HBF2 4S0 98 4S0 HBG1 HBG1 H 0 0 N N N -4.011 -13.855 12.246 0.373 -0.230 -3.749 HBG1 4S0 99 4S0 HBG2 HBG2 H 0 0 N N N -4.119 -13.226 13.925 1.434 -0.804 -2.440 HBG2 4S0 100 4S0 HDN1 HDN1 H 0 0 N N N -8.446 -17.617 11.699 1.973 0.890 1.737 HDN1 4S0 101 4S0 HDN2 HDN2 H 0 0 N N N -7.533 -17.701 13.244 1.430 -0.796 1.560 HDN2 4S0 102 4S0 HDM HDM H 0 1 N N N -10.341 -15.347 11.443 4.218 -0.509 -0.790 HDM 4S0 103 4S0 HDB HDB H 0 1 N N N -12.271 -14.034 12.297 6.676 -1.189 -0.943 HDB 4S0 104 4S0 HDA HDA H 0 1 N N N -13.752 -14.324 13.802 7.753 0.447 0.555 HDA 4S0 105 4S0 HDH HDH H 0 1 N N N -13.302 -14.570 16.081 7.273 -0.675 2.610 HDH 4S0 106 4S0 HCZ HCZ H 0 1 N N N -14.485 -12.391 14.195 9.177 -0.747 -1.065 HCZ 4S0 107 4S0 HDG HDG H 0 1 N N N -14.215 -11.661 16.412 10.266 0.660 0.531 HDG 4S0 108 4S0 HCY HCY H 0 1 N N N -11.951 -11.089 15.097 9.586 -2.762 1.194 HCY 4S0 109 4S0 HDD HDD H 0 1 N N N -13.018 -11.670 12.293 8.156 -3.037 -1.490 HDD 4S0 110 4S0 HDE1 HDE1 H 0 0 N N N -11.169 -10.396 11.411 9.380 -5.073 -0.673 HDE1 4S0 111 4S0 HDE2 HDE2 H 0 0 N N N -12.264 -9.342 12.367 8.443 -4.989 0.838 HDE2 4S0 112 4S0 HDF HDF H 0 1 N N N -10.084 -8.898 12.687 7.411 -6.421 -0.771 HDF 4S0 113 4S0 HCR HCR H 0 1 N N N -12.237 -8.713 14.631 11.718 -3.449 1.093 HCR 4S0 114 4S0 HCQ HCQ H 0 1 N N N -15.159 -8.244 15.324 13.100 -2.816 -1.555 HCQ 4S0 115 4S0 HCN HCN H 0 1 N N N -11.505 -7.914 16.819 13.180 -1.911 2.277 HCN 4S0 116 4S0 HCT1 HCT1 H 0 0 N N N -11.801 -7.910 19.260 14.396 0.288 2.250 HCT1 4S0 117 4S0 HCT2 HCT2 H 0 0 N N N -13.145 -9.091 19.103 13.470 0.743 0.799 HCT2 4S0 118 4S0 HCO HCO H 0 1 N N N -13.027 -6.252 17.713 15.394 -1.730 1.206 HCO 4S0 119 4S0 HCU HCU H 0 1 N N N -11.101 -10.100 19.458 12.416 1.504 2.803 HCU 4S0 120 4S0 HCV HCV H 0 1 N N N -15.305 -6.839 17.867 15.429 -1.269 -1.138 HCV 4S0 121 4S0 HCP HCP H 0 1 N N N -12.849 -6.333 15.354 14.222 -3.894 1.074 HCP 4S0 122 4S0 HCW HCW H 0 1 N N N -14.965 -5.527 14.765 15.335 -4.639 -0.904 HCW 4S0 123 4S0 HCX HCX H 0 1 N N N -14.900 -6.735 13.533 11.954 -4.913 -1.465 HCX 4S0 124 4S0 HCL1 HCL1 H 0 0 N N N -1.832 -16.377 12.899 -0.522 -2.492 -4.016 HCL1 4S0 125 4S0 HCL2 HCL2 H 0 0 N N N -2.579 -15.200 11.766 0.539 -3.066 -2.707 HCL2 4S0 126 4S0 HCK HCK H 0 1 N N N -1.248 -12.774 11.429 -2.622 -2.317 -1.025 HCK 4S0 127 4S0 HBZ HBZ H 0 1 N N N 2.114 -11.543 12.824 -4.631 -3.573 -0.070 HBZ 4S0 128 4S0 HBY HBY H 0 1 N N N -0.116 -11.107 10.811 -5.372 -5.907 -1.893 HBY 4S0 129 4S0 HCF HCF H 0 1 N N N 1.467 -12.213 9.451 -5.216 -3.775 -2.962 HCF 4S0 130 4S0 HBX HBX H 0 1 N N N 2.733 -10.082 10.906 -7.079 -4.252 0.024 HBX 4S0 131 4S0 HCE HCE H 0 1 N N N 1.909 -8.902 9.025 -8.208 -5.091 -1.909 HCE 4S0 132 4S0 HBW HBW H 0 1 N N N 0.129 -8.576 11.224 -6.203 -7.176 0.152 HBW 4S0 133 4S0 HCB HCB H 0 1 N N N 2.310 -9.196 13.258 -5.424 -4.784 1.882 HCB 4S0 134 4S0 HCC1 HCC1 H 0 0 N N N 1.203 -7.033 13.572 -5.607 -6.993 3.063 HCC1 4S0 135 4S0 HCC2 HCC2 H 0 0 N N N -0.393 -7.856 13.532 -4.445 -7.674 1.899 HCC2 4S0 136 4S0 HCD HCD H 0 1 N N N 0.423 -7.581 15.657 -3.361 -6.863 3.867 HCD 4S0 137 4S0 HBP HBP H 0 1 N N N 0.564 -6.253 11.655 -7.904 -8.342 1.032 HBP 4S0 138 4S0 HBO HBO H 0 1 N N N 3.268 -5.479 10.449 -8.991 -7.887 3.198 HBO 4S0 139 4S0 HBL HBL H 0 1 N N N -0.888 -5.178 9.984 -9.512 -8.957 -0.683 HBL 4S0 140 4S0 HBR1 HBR1 H 0 0 N N N -1.621 -4.936 7.681 -11.413 -8.224 -2.153 HBR1 4S0 141 4S0 HBR2 HBR2 H 0 0 N N N -0.349 -6.080 7.133 -11.073 -6.538 -1.695 HBR2 4S0 142 4S0 HBM HBM H 0 1 N N N 0.203 -3.450 8.625 -11.823 -8.970 0.179 HBM 4S0 143 4S0 HBS HBS H 0 1 N N N -2.394 -7.156 7.579 -9.938 -7.162 -3.702 HBS 4S0 144 4S0 HBT HBT H 0 1 N N N 2.295 -3.976 7.714 -12.557 -7.016 1.340 HBT 4S0 145 4S0 HBN HBN H 0 1 N N N 0.819 -3.734 10.941 -10.010 -9.585 1.731 HBN 4S0 146 4S0 HBU HBU H 0 1 N N N 3.014 -2.918 10.786 -11.198 -8.996 3.717 HBU 4S0 147 4S0 HZN1 HZN1 H 0 0 N N N ? ? ? 2.908 3.937 -1.949 HZN1 4S0 148 4S0 HZN2 HZN2 H 0 0 N N N ? ? ? 1.728 4.447 -3.181 HZN2 4S0 149 4S0 HZM HZM H 0 1 N N N ? ? ? -0.064 4.840 -0.017 HZM 4S0 150 4S0 HZB HZB H 0 1 N N N ? ? ? 0.473 7.623 2.035 HZB 4S0 151 4S0 HZA HZA H 0 1 N N N ? ? ? -1.240 9.295 1.442 HZA 4S0 152 4S0 HZH HZH H 0 1 N N N ? ? ? 1.047 9.855 1.034 HZH 4S0 153 4S0 HYZ HYZ H 0 1 N N N ? ? ? -1.968 9.560 -0.898 HYZ 4S0 154 4S0 HZG HZG H 0 1 N N N ? ? ? -0.022 8.617 -1.918 HZG 4S0 155 4S0 HYY HYY H 0 1 N N N ? ? ? -3.273 7.431 -1.100 HYY 4S0 156 4S0 HZZ HZZ H 0 1 N N N ? ? ? -1.466 5.869 -0.486 HZZ 4S0 157 4S0 HZE1 HZE1 H 0 0 N N N ? ? ? -3.717 5.802 1.573 HZE1 4S0 158 4S0 HZE2 HZE2 H 0 0 N N N ? ? ? -3.868 5.234 -0.108 HZE2 4S0 159 4S0 HZF HZF H 0 1 N N N ? ? ? -3.270 3.464 1.380 HZF 4S0 160 4S0 HYR HYR H 0 1 N N N ? ? ? -4.215 9.692 -0.451 HYR 4S0 161 4S0 HYQ HYQ H 0 1 N N N ? ? ? -4.519 10.454 1.874 HYQ 4S0 162 4S0 HYN HYN H 0 1 N N N ? ? ? -6.331 9.493 -1.629 HYN 4S0 163 4S0 HYT1 HYT1 H 0 0 N N N ? ? ? -7.883 7.013 -0.761 HYT1 4S0 164 4S0 HYT2 HYT2 H 0 0 N N N ? ? ? -8.514 8.270 -1.852 HYT2 4S0 165 4S0 HYO HYO H 0 1 N N N ? ? ? -8.246 10.102 -0.199 HYO 4S0 166 4S0 HYU HYU H 0 1 N N N ? ? ? -7.500 6.474 -3.056 HYU 4S0 167 4S0 HYV HYV H 0 1 N N N ? ? ? -8.384 9.041 1.937 HYV 4S0 168 4S0 HYP HYP H 0 1 N N N ? ? ? -6.109 11.270 0.176 HYP 4S0 169 4S0 HYW HYW H 0 1 N N N ? ? ? -6.552 11.833 2.455 HYW 4S0 170 4S0 HYX HYX H 0 1 N N N ? ? ? -4.960 8.307 2.830 HYX 4S0 171 4S0 HBV HBV H 0 1 N N N ? ? ? -9.554 -5.603 2.770 HBV 4S0 172 # 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 4S0 OBC CBD SING N N 1 4S0 CBD CBE SING N N 2 4S0 CBE CBH SING N N 3 4S0 CBE NBF SING N N 4 4S0 CBE CBG SING N N 5 4S0 CBH OBJ SING N N 6 4S0 OBJ CDN SING N N 7 4S0 CDN CDL SING N N 8 4S0 CDL CDM DOUB Y N 9 4S0 CDL NDK SING Y N 10 4S0 CDM NDI SING Y N 11 4S0 NDK NDJ DOUB Y N 12 4S0 NDJ NDI SING Y N 13 4S0 NDI CDB SING N N 14 4S0 CDB CDA SING N N 15 4S0 CDB ODC SING N N 16 4S0 CDA ODH SING N N 17 4S0 CDA CCZ SING N N 18 4S0 CCZ ODG SING N N 19 4S0 CCZ CCY SING N N 20 4S0 ODC CDD SING N N 21 4S0 CDD CDE SING N N 22 4S0 CDD CCY SING N N 23 4S0 CDE ODF SING N N 24 4S0 CCY OCS SING N N 25 4S0 OCS CCR SING N N 26 4S0 CCR OCM SING N N 27 4S0 CCR CCQ SING N N 28 4S0 OCM CCN SING N N 29 4S0 CCN CCT SING N N 30 4S0 CCN CCO SING N N 31 4S0 CCT OCU SING N N 32 4S0 CCO OCV SING N N 33 4S0 CCO CCP SING N N 34 4S0 CCP OCW SING N N 35 4S0 CCP CCQ SING N N 36 4S0 CCQ OCX SING N N 37 4S0 CBG OBI SING N N 38 4S0 OBI CCL SING N N 39 4S0 CCL CCJ SING N N 40 4S0 CCJ CCK DOUB Y N 41 4S0 CCJ NCI SING Y N 42 4S0 CCK NCG SING Y N 43 4S0 NCI NCH DOUB Y N 44 4S0 NCH NCG SING Y N 45 4S0 NCG CBZ SING N N 46 4S0 CBZ CBY SING N N 47 4S0 CBZ OCA SING N N 48 4S0 CBY OCF SING N N 49 4S0 CBY CBX SING N N 50 4S0 CBX OCE SING N N 51 4S0 CBX CBW SING N N 52 4S0 OCA CCB SING N N 53 4S0 CCB CCC SING N N 54 4S0 CCB CBW SING N N 55 4S0 CCC OCD SING N N 56 4S0 CBW OBQ SING N N 57 4S0 OBQ CBP SING N N 58 4S0 CBP OBK SING N N 59 4S0 CBP CBO SING N N 60 4S0 OBK CBL SING N N 61 4S0 CBL CBR SING N N 62 4S0 CBL CBM SING N N 63 4S0 CBR OBS SING N N 64 4S0 CBM OBT SING N N 65 4S0 CBM CBN SING N N 66 4S0 CBN OBU SING N N 67 4S0 CBN CBO SING N N 68 4S0 OBV CBO SING N N 69 4S0 CBZ HBZ SING N N 70 4S0 CBD HBD1 SING N N 71 4S0 CBD HBD2 SING N N 72 4S0 CBH HBH1 SING N N 73 4S0 CBH HBH2 SING N N 74 4S0 NBF HBF1 SING N N 75 4S0 NBF HBF2 SING N N 76 4S0 CBG HBG1 SING N N 77 4S0 CBG HBG2 SING N N 78 4S0 CDN HDN1 SING N N 79 4S0 CDN HDN2 SING N N 80 4S0 CDM HDM SING N N 81 4S0 CDB HDB SING N N 82 4S0 CDA HDA SING N N 83 4S0 ODH HDH SING N N 84 4S0 CCZ HCZ SING N N 85 4S0 ODG HDG SING N N 86 4S0 CCY HCY SING N N 87 4S0 CDD HDD SING N N 88 4S0 CDE HDE1 SING N N 89 4S0 CDE HDE2 SING N N 90 4S0 ODF HDF SING N N 91 4S0 CCR HCR SING N N 92 4S0 CCQ HCQ SING N N 93 4S0 CCN HCN SING N N 94 4S0 CCT HCT1 SING N N 95 4S0 CCT HCT2 SING N N 96 4S0 CCO HCO SING N N 97 4S0 OCU HCU SING N N 98 4S0 OCV HCV SING N N 99 4S0 CCP HCP SING N N 100 4S0 OCW HCW SING N N 101 4S0 OCX HCX SING N N 102 4S0 CCL HCL1 SING N N 103 4S0 CCL HCL2 SING N N 104 4S0 CCK HCK SING N N 105 4S0 CBY HBY SING N N 106 4S0 OCF HCF SING N N 107 4S0 CBX HBX SING N N 108 4S0 OCE HCE SING N N 109 4S0 CBW HBW SING N N 110 4S0 CCB HCB SING N N 111 4S0 CCC HCC1 SING N N 112 4S0 CCC HCC2 SING N N 113 4S0 OCD HCD SING N N 114 4S0 CBP HBP SING N N 115 4S0 CBO HBO SING N N 116 4S0 OBV HBV SING N N 117 4S0 CBL HBL SING N N 118 4S0 CBR HBR1 SING N N 119 4S0 CBR HBR2 SING N N 120 4S0 CBM HBM SING N N 121 4S0 OBS HBS SING N N 122 4S0 OBT HBT SING N N 123 4S0 CBN HBN SING N N 124 4S0 OBU HBU SING N N 125 4S0 OBC CN1 SING N N 126 4S0 CN1 CL1 SING N N 127 4S0 CL1 CM1 DOUB Y N 128 4S0 CL1 NK1 SING Y N 129 4S0 CM1 NI1 SING Y N 130 4S0 NK1 NJ1 DOUB Y N 131 4S0 NJ1 NI1 SING Y N 132 4S0 NI1 CB1 SING N N 133 4S0 CB1 CA1 SING N N 134 4S0 CB1 OC1 SING N N 135 4S0 CA1 OH1 SING N N 136 4S0 CA1 CZ1 SING N N 137 4S0 CZ1 OG1 SING N N 138 4S0 CZ1 CY1 SING N N 139 4S0 OC1 CD1 SING N N 140 4S0 CD1 CE1 SING N N 141 4S0 CD1 CY1 SING N N 142 4S0 CE1 OF1 SING N N 143 4S0 CY1 OS1 SING N N 144 4S0 OS1 CR1 SING N N 145 4S0 CR1 OM1 SING N N 146 4S0 CR1 CQ1 SING N N 147 4S0 OM1 CN2 SING N N 148 4S0 CN2 CT1 SING N N 149 4S0 CN2 CO1 SING N N 150 4S0 CT1 OU1 SING N N 151 4S0 CO1 OV1 SING N N 152 4S0 CO1 CP1 SING N N 153 4S0 CP1 OW1 SING N N 154 4S0 CP1 CQ1 SING N N 155 4S0 CQ1 OX1 SING N N 156 4S0 CN1 HZN1 SING N N 157 4S0 CN1 HZN2 SING N N 158 4S0 CM1 HZM SING N N 159 4S0 CB1 HZB SING N N 160 4S0 CA1 HZA SING N N 161 4S0 OH1 HZH SING N N 162 4S0 CZ1 HYZ SING N N 163 4S0 OG1 HZG SING N N 164 4S0 CY1 HYY SING N N 165 4S0 CD1 HZZ SING N N 166 4S0 CE1 HZE1 SING N N 167 4S0 CE1 HZE2 SING N N 168 4S0 OF1 HZF SING N N 169 4S0 CR1 HYR SING N N 170 4S0 CQ1 HYQ SING N N 171 4S0 CN2 HYN SING N N 172 4S0 CT1 HYT1 SING N N 173 4S0 CT1 HYT2 SING N N 174 4S0 CO1 HYO SING N N 175 4S0 OU1 HYU SING N N 176 4S0 OV1 HYV SING N N 177 4S0 CP1 HYP SING N N 178 4S0 OW1 HYW SING N N 179 4S0 OX1 HYX SING N N 180 # 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 4S0 InChI InChI 1.03 ;InChI=1S/C49H80N10O33/c50-49(13-81-10-16-1-57(54-51-16)43-34(75)31(72)40(22(7-63)84-43)90-46-37(78)28(69)25(66)19(4-60)87-46,14-82-11-17-2-58(55-52-17)44-35(76)32(73)41(23(8-64)85-44)91-47-38(79)29(70)26(67)20(5-61)88-47)15-83-12-18-3-59(56-53-18)45-36(77)33(74)42(24(9-65)86-45)92-48-39(80)30(71)27(68)21(6-62)89-48/h1-3,19-48,60-80H,4-15,50H2/t19-,20-,21?,22-,23-,24?,25+,26+,27?,28+,29+,30?,31-,32-,33?,34-,35+,36?,37+,38-,39?,40-,41-,42?,43?,44-,45?,46+,47+,48?,49-/m1/s1 ; 4S0 InChIKey InChI 1.03 SJELSRWZDPHJDW-KWHDUCOQSA-N 4S0 SMILES_CANONICAL CACTVS 3.385 "N[C@@](COCc1cn(nn1)C2OC(CO)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)(COCc4cn(nn4)[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@@H]5O)COCc7cn(nn7)[C@H]8O[C@H](CO)[C@@H](O[C@@H]9O[C@H](CO)[C@H](O)[C@H](O)[C@@H]9O)[C@H](O)[C@H]8O" 4S0 SMILES CACTVS 3.385 "N[C](COCc1cn(nn1)C2OC(CO)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)(COCc4cn(nn4)[CH]5O[CH](CO)[CH](O[CH]6O[CH](CO)[CH](O)[CH](O)[CH]6O)[CH](O)[CH]5O)COCc7cn(nn7)[CH]8O[CH](CO)[CH](O[CH]9O[CH](CO)[CH](O)[CH](O)[CH]9O)[CH](O)[CH]8O" 4S0 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 ;c1c(nnn1[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@H]3[C@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O)O)COCC(COCc4cn(nn4)[C@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O)O)O)O)(COCc7cn(nn7)[C@@H]8[C@@H]([C@@H]([C@H]([C@H](O8)CO)O[C@H]9[C@H]([C@H]([C@H]([C@H](O9)CO)O)O)O)O)O)N ; 4S0 SMILES "OpenEye OEToolkits" 1.7.6 "c1c(nnn1C2C(C(C(C(O2)CO)OC3C(C(C(C(O3)CO)O)O)O)O)O)COCC(COCc4cn(nn4)C5C(C(C(C(O5)CO)OC6C(C(C(C(O6)CO)O)O)O)O)O)(COCc7cn(nn7)C8C(C(C(C(O8)CO)OC9C(C(C(C(O9)CO)O)O)O)O)O)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 4S0 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 ;(2S,3S,4S,5R,6R)-2-[(2R,3R,4S,5R,6S)-6-[4-[[2-azanyl-3-[[1-[(2R,3S,4R,5S,6R)-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-3,4-bis(oxidanyl)oxan-2-yl]-1,2,3-triazol-4-yl]methoxy]-2-[[1-[(2R,3R,4R,5S,6R)-6-(hydroxymethyl)-5-[(2S,3S,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-3,4-bis(oxidanyl)oxan-2-yl]-1,2,3-triazol-4-yl]methoxymethyl]propoxy]methyl]-1,2,3-triazol-1-yl]-2-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol ; # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 4S0 "Create component" 2014-08-08 EBI 4S0 "Initial release" 2014-11-12 RCSB #