data_3GH # _chem_comp.id 3GH _chem_comp.name "N-{(2S,3R)-1-[(3-deoxy-alpha-D-xylo-hexopyranosyl)oxy]-3-hydroxyoctadecan-2-yl}hexacosanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C50 H99 N O7" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-12-03 _chem_comp.pdbx_modified_date 2011-06-04 _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 826.324 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 3GH _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 3ARD _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 3GH C1 C1 C 0 1 N N N -9.216 -44.634 -62.715 -6.314 5.107 1.390 C1 3GH 1 3GH C2 C2 C 0 1 N N S -9.833 -45.314 -63.940 -6.297 3.586 1.563 C2 3GH 2 3GH N2 N2 N 0 1 N N N -11.287 -45.196 -63.801 -5.234 3.013 0.734 N2 3GH 3 3GH C3 C3 C 0 1 N N R -9.532 -46.816 -64.010 -7.647 3.010 1.132 C3 3GH 4 3GH O3 O3 O 0 1 N N N -8.194 -47.077 -63.559 -8.689 3.604 1.910 O3 3GH 5 3GH C4 C4 C 0 1 N N N -9.712 -47.328 -65.438 -7.648 1.495 1.351 C4 3GH 6 3GH C5 C5 C 0 1 N N N -9.130 -48.721 -65.667 -8.949 0.902 0.807 C5 3GH 7 3GH C6 C6 C 0 1 N N N -10.224 -49.741 -65.974 -8.950 -0.612 1.026 C6 3GH 8 3GH C7 C7 C 0 1 N N N -10.502 -49.883 -67.470 -10.250 -1.206 0.481 C7 3GH 9 3GH C8 C8 C 0 1 N N N -9.858 -51.154 -68.015 -10.251 -2.720 0.700 C8 3GH 10 3GH C9 C9 C 0 1 N N N -10.861 -52.029 -68.759 -11.552 -3.313 0.155 C9 3GH 11 3GH C10 C10 C 0 1 N N N -10.191 -52.753 -69.919 -11.553 -4.828 0.374 C10 3GH 12 3GH C11 C11 C 0 1 N N N -9.757 -54.163 -69.539 -12.854 -5.421 -0.171 C11 3GH 13 3GH C12 C12 C 0 1 N N N -8.420 -54.495 -70.192 -12.854 -6.935 0.048 C12 3GH 14 3GH C13 C13 C 0 1 N N N -8.463 -55.841 -70.905 -14.155 -7.529 -0.497 C13 3GH 15 3GH C14 C14 C 0 1 N N N -7.758 -56.920 -70.090 -14.156 -9.043 -0.278 C14 3GH 16 3GH C15 C15 C 0 1 N N N -6.364 -57.210 -70.634 -15.457 -9.636 -0.823 C15 3GH 17 3GH C16 C16 C 0 1 N N N -5.286 -56.726 -69.669 -15.457 -11.151 -0.604 C16 3GH 18 3GH C17 C17 C 0 1 N N N -4.024 -57.574 -69.785 -16.758 -11.744 -1.149 C17 3GH 19 3GH C18 C18 C 0 1 N N N -2.808 -56.708 -70.020 -16.759 -13.258 -0.930 C18 3GH 20 3GH C1A C1A C 0 1 N N S -9.493 -44.246 -60.392 -6.699 6.832 -0.228 C1A 3GH 21 3GH O1A O1A O 0 1 N N N -9.848 -45.060 -61.513 -6.656 5.430 0.041 O1A 3GH 22 3GH C2A C2A C 0 1 N N R -9.764 -45.010 -59.097 -7.310 7.068 -1.612 C2A 3GH 23 3GH O2A O2A O 0 1 N N N -9.188 -46.316 -59.193 -8.614 6.485 -1.664 O2A 3GH 24 3GH C3A C3A C 0 1 N N N -11.259 -45.138 -58.801 -6.417 6.419 -2.673 C3A 3GH 25 3GH C4A C4A C 0 1 N N R -11.983 -43.804 -58.931 -5.003 6.996 -2.556 C4A 3GH 26 3GH O4A O4A O 0 1 N N N -11.588 -42.944 -57.856 -5.034 8.398 -2.829 O4A 3GH 27 3GH O5A O5A O 0 1 N N N -11.472 -40.733 -60.316 -2.556 7.072 0.293 O5A 3GH 28 3GH C5M C5M C 0 1 N N R -11.647 -43.161 -60.276 -4.481 6.763 -1.136 C5M 3GH 29 3GH C6A C6A C 0 1 N N N -12.376 -41.832 -60.488 -3.092 7.389 -0.993 C6A 3GH 30 3GH O6A O6A O 0 1 N N N -10.223 -43.009 -60.389 -5.374 7.365 -0.197 O6A 3GH 31 3GH CAA CAA C 0 1 N N N -12.009 -44.141 -64.204 -3.973 2.950 1.203 CAA 3GH 32 3GH OAA OAA O 0 1 N N N -11.545 -43.140 -64.732 -3.717 3.369 2.312 OAA 3GH 33 3GH CAB CAB C 0 1 N N N -13.499 -44.237 -63.964 -2.879 2.360 0.350 CAB 3GH 34 3GH CAC CAC C 0 1 N N N -14.255 -43.900 -65.241 -1.554 2.409 1.114 CAC 3GH 35 3GH CAD CAD C 0 1 N N N -14.184 -45.054 -66.231 -0.444 1.810 0.248 CAD 3GH 36 3GH CAE CAE C 0 1 N N N -14.801 -44.680 -67.572 0.881 1.859 1.011 CAE 3GH 37 3GH CAF CAF C 0 1 N N N -15.252 -45.940 -68.299 1.990 1.260 0.145 CAF 3GH 38 3GH CAG CAG C 0 1 N N N -14.662 -46.003 -69.701 3.316 1.309 0.908 CAG 3GH 39 3GH CAH CAH C 0 1 N N N -15.753 -46.092 -70.761 4.425 0.710 0.042 CAH 3GH 40 3GH CAI CAI C 0 1 N N N -15.155 -46.219 -72.156 5.751 0.759 0.806 CAI 3GH 41 3GH CAJ CAJ C 0 1 N N N -14.921 -44.864 -72.811 6.861 0.160 -0.060 CAJ 3GH 42 3GH CAK CAK C 0 1 N N N -14.648 -45.015 -74.301 8.186 0.209 0.703 CAK 3GH 43 3GH CAL CAL C 0 1 N N N -13.546 -44.054 -74.726 9.296 -0.390 -0.163 CAL 3GH 44 3GH CAM CAM C 0 1 N N N -14.021 -43.117 -75.830 10.621 -0.341 0.600 CAM 3GH 45 3GH CAN CAN C 0 1 N N N -14.240 -41.699 -75.313 11.731 -0.940 -0.266 CAN 3GH 46 3GH CAO CAO C 0 1 N N N -15.718 -41.343 -75.399 13.056 -0.891 0.498 CAO 3GH 47 3GH CAP CAP C 0 1 N N N -15.934 -39.966 -76.027 14.166 -1.490 -0.368 CAP 3GH 48 3GH CAQ CAQ C 0 1 N N N -17.042 -39.178 -75.325 15.491 -1.441 0.395 CAQ 3GH 49 3GH CAR CAR C 0 1 N N N -18.428 -39.673 -75.728 16.601 -2.040 -0.471 CAR 3GH 50 3GH CAS CAS C 0 1 N N N -19.528 -38.893 -75.026 17.926 -1.991 0.292 CAS 3GH 51 3GH CAT CAT C 0 1 N N N -20.766 -39.766 -74.869 19.036 -2.590 -0.573 CAT 3GH 52 3GH CAU CAU C 0 1 N N N -21.216 -39.849 -73.414 20.361 -2.541 0.190 CAU 3GH 53 3GH CAV CAV C 0 1 N N N -21.799 -41.218 -73.085 21.471 -3.140 -0.676 CAV 3GH 54 3GH CAW CAW C 0 1 N N N -20.726 -42.168 -72.565 22.796 -3.091 0.087 CAW 3GH 55 3GH CAX CAX C 0 1 N N N -21.069 -43.620 -72.879 23.906 -3.690 -0.779 CAX 3GH 56 3GH CAY CAY C 0 1 N N N -19.829 -44.499 -72.740 25.231 -3.641 -0.015 CAY 3GH 57 3GH CAZ CAZ C 0 1 N N N -20.212 -45.934 -72.456 26.341 -4.240 -0.882 CAZ 3GH 58 3GH H1 H1 H 0 1 N N N -8.148 -44.892 -62.666 -7.051 5.541 2.066 H1 3GH 59 3GH H1A H1A H 0 1 N N N -9.338 -43.545 -62.814 -5.328 5.509 1.622 H1A 3GH 60 3GH H2 H2 H 0 1 N N N -9.418 -44.833 -64.838 -6.114 3.341 2.609 H2 3GH 61 3GH HN2 HN2 H 0 1 N N N -11.776 -45.957 -63.375 -5.439 2.678 -0.154 HN2 3GH 62 3GH H3 H3 H 0 1 N N N -10.238 -47.345 -63.353 -7.814 3.224 0.077 H3 3GH 63 3GH HO3 HO3 H 0 1 N N N -8.019 -48.010 -63.607 -8.566 3.516 2.865 HO3 3GH 64 3GH H4 H4 H 0 1 N N N -10.790 -47.368 -65.653 -6.800 1.052 0.829 H4 3GH 65 3GH H4A H4A H 0 1 N N N -9.204 -46.629 -66.118 -7.570 1.283 2.418 H4A 3GH 66 3GH H5 H5 H 0 1 N N N -8.435 -48.679 -66.519 -9.797 1.345 1.328 H5 3GH 67 3GH H5A H5A H 0 1 N N N -8.596 -49.036 -64.758 -9.027 1.115 -0.260 H5A 3GH 68 3GH H6 H6 H 0 1 N N N -9.903 -50.720 -65.587 -8.102 -1.055 0.504 H6 3GH 69 3GH H6A H6A H 0 1 N N N -11.151 -49.414 -65.479 -8.872 -0.825 2.092 H6A 3GH 70 3GH H7 H7 H 0 1 N N N -11.589 -49.932 -67.632 -11.099 -0.763 1.003 H7 3GH 71 3GH H7A H7A H 0 1 N N N -10.085 -49.013 -67.998 -10.328 -0.993 -0.586 H7A 3GH 72 3GH H8 H8 H 0 1 N N N -9.055 -50.870 -68.711 -9.403 -3.163 0.178 H8 3GH 73 3GH H8A H8A H 0 1 N N N -9.447 -51.729 -67.172 -10.173 -2.933 1.766 H8A 3GH 74 3GH H9 H9 H 0 1 N N N -11.274 -52.773 -68.062 -12.400 -2.870 0.677 H9 3GH 75 3GH H9A H9A H 0 1 N N N -11.669 -51.394 -69.151 -11.630 -3.100 -0.911 H9A 3GH 76 3GH H10 H10 H 0 1 N N N -10.906 -52.818 -70.752 -10.705 -5.271 -0.148 H10 3GH 77 3GH H10A H10A H 0 0 N N N -9.302 -52.182 -70.223 -11.475 -5.041 1.440 H10A 3GH 78 3GH H11 H11 H 0 1 N N N -9.653 -54.228 -68.446 -13.702 -4.978 0.351 H11 3GH 79 3GH H11A H11A H 0 0 N N N -10.516 -54.881 -69.882 -12.931 -5.208 -1.237 H11A 3GH 80 3GH H12 H12 H 0 1 N N N -8.181 -53.712 -70.927 -12.006 -7.378 -0.474 H12 3GH 81 3GH H12A H12A H 0 0 N N N -7.645 -54.532 -69.412 -12.776 -7.148 1.114 H12A 3GH 82 3GH H13 H13 H 0 1 N N N -9.513 -56.134 -71.050 -15.003 -7.086 0.025 H13 3GH 83 3GH H13A H13A H 0 0 N N N -7.960 -55.745 -71.879 -14.233 -7.316 -1.563 H13A 3GH 84 3GH H14 H14 H 0 1 N N N -7.668 -56.576 -69.049 -13.308 -9.486 -0.800 H14 3GH 85 3GH H14A H14A H 0 0 N N N -8.354 -57.843 -70.133 -14.078 -9.256 0.788 H14A 3GH 86 3GH H15 H15 H 0 1 N N N -6.255 -58.295 -70.776 -16.305 -9.193 -0.301 H15 3GH 87 3GH H15A H15A H 0 0 N N N -6.241 -56.691 -71.596 -15.535 -9.423 -1.889 H15A 3GH 88 3GH H16 H16 H 0 1 N N N -5.037 -55.681 -69.907 -14.609 -11.594 -1.126 H16 3GH 89 3GH H16A H16A H 0 0 N N N -5.670 -56.797 -68.641 -15.380 -11.363 0.462 H16A 3GH 90 3GH H17 H17 H 0 1 N N N -3.886 -58.138 -68.851 -17.606 -11.301 -0.627 H17 3GH 91 3GH H17A H17A H 0 0 N N N -4.137 -58.268 -70.631 -16.836 -11.531 -2.215 H17A 3GH 92 3GH H18 H18 H 0 1 N N N -1.914 -57.344 -70.100 -15.911 -13.701 -1.452 H18 3GH 93 3GH H18A H18A H 0 0 N N N -2.938 -56.140 -70.953 -16.681 -13.471 0.137 H18A 3GH 94 3GH H18B H18B H 0 0 N N N -2.687 -56.010 -69.179 -17.685 -13.681 -1.318 H18B 3GH 95 3GH H1AA H1AA H 0 0 N N N -8.422 -44.007 -60.468 -7.308 7.328 0.528 H1AA 3GH 96 3GH H2A H2A H 0 1 N N N -9.309 -44.442 -58.272 -7.382 8.139 -1.800 H2A 3GH 97 3GH HO2A HO2A H 0 0 N N N -9.354 -46.796 -58.390 -9.233 6.847 -1.014 HO2A 3GH 98 3GH H3A H3A H 0 1 N N N -11.699 -45.848 -59.516 -6.385 5.341 -2.514 H3A 3GH 99 3GH H3AA H3AA H 0 0 N N N -11.383 -45.507 -57.772 -6.816 6.631 -3.665 H3AA 3GH 100 3GH H4AA H4AA H 0 0 N N N -13.070 -43.967 -58.882 -4.347 6.500 -3.272 H4AA 3GH 101 3GH HO4A HO4A H 0 0 N N N -12.038 -42.111 -57.934 -5.360 8.620 -3.712 HO4A 3GH 102 3GH HO5A HO5A H 0 0 N N N -11.937 -39.916 -60.450 -1.675 7.437 0.453 HO5A 3GH 103 3GH H5M H5M H 0 1 N N N -12.003 -43.828 -61.075 -4.418 5.692 -0.943 H5M 3GH 104 3GH H6AA H6AA H 0 0 N N N -13.192 -41.747 -59.755 -3.169 8.471 -1.098 H6AA 3GH 105 3GH H6AB H6AB H 0 0 N N N -12.788 -41.805 -61.508 -2.434 6.994 -1.768 H6AB 3GH 106 3GH HAB HAB H 0 1 N N N -13.752 -45.261 -63.652 -3.123 1.325 0.112 HAB 3GH 107 3GH HABA HABA H 0 0 N N N -13.786 -43.528 -63.174 -2.789 2.934 -0.572 HABA 3GH 108 3GH HAC HAC H 0 1 N N N -15.309 -43.704 -64.993 -1.311 3.445 1.352 HAC 3GH 109 3GH HACA HACA H 0 0 N N N -13.806 -43.006 -65.699 -1.645 1.836 2.036 HACA 3GH 110 3GH HAD HAD H 0 1 N N N -13.129 -45.321 -66.389 -0.688 0.775 0.009 HAD 3GH 111 3GH HADA HADA H 0 0 N N N -14.733 -45.911 -65.815 -0.354 2.384 -0.675 HADA 3GH 112 3GH HAE HAE H 0 1 N N N -15.668 -44.024 -67.405 1.125 2.895 1.249 HAE 3GH 113 3GH HAEA HAEA H 0 0 N N N -14.054 -44.153 -68.184 0.790 1.286 1.934 HAEA 3GH 114 3GH HAF HAF H 0 1 N N N -14.917 -46.820 -67.730 1.747 0.225 -0.093 HAF 3GH 115 3GH HAFA HAFA H 0 0 N N N -16.349 -45.936 -68.373 2.081 1.834 -0.777 HAFA 3GH 116 3GH HAG HAG H 0 1 N N N -14.069 -45.094 -69.878 3.559 2.345 1.147 HAG 3GH 117 3GH HAGA HAGA H 0 0 N N N -14.021 -46.893 -69.776 3.225 0.736 1.831 HAGA 3GH 118 3GH HAH HAH H 0 1 N N N -16.376 -46.976 -70.558 4.182 -0.325 -0.196 HAH 3GH 119 3GH HAHA HAHA H 0 0 N N N -16.367 -45.180 -70.718 4.516 1.283 -0.880 HAHA 3GH 120 3GH HAI HAI H 0 1 N N N -14.190 -46.740 -72.076 5.995 1.794 1.044 HAI 3GH 121 3GH HAIA HAIA H 0 0 N N N -15.851 -46.795 -72.784 5.660 0.186 1.728 HAIA 3GH 122 3GH HAJ HAJ H 0 1 N N N -15.818 -44.242 -72.674 6.617 -0.875 -0.298 HAJ 3GH 123 3GH HAJA HAJA H 0 0 N N N -14.053 -44.383 -72.336 6.951 0.733 -0.983 HAJA 3GH 124 3GH HAK HAK H 0 1 N N N -14.331 -46.047 -74.510 8.429 1.245 0.941 HAK 3GH 125 3GH HAKA HAKA H 0 0 N N N -15.566 -44.789 -74.864 8.095 -0.364 1.626 HAKA 3GH 126 3GH HAL HAL H 0 1 N N N -13.244 -43.453 -73.856 9.052 -1.425 -0.401 HAL 3GH 127 3GH HALA HALA H 0 0 N N N -12.691 -44.637 -75.098 9.386 0.183 -1.085 HALA 3GH 128 3GH HAM HAM H 0 1 N N N -13.258 -43.090 -76.622 10.865 0.695 0.839 HAM 3GH 129 3GH HAMA HAMA H 0 0 N N N -14.972 -43.497 -76.231 10.530 -0.914 1.523 HAMA 3GH 130 3GH HAN HAN H 0 1 N N N -13.910 -41.637 -74.266 11.487 -1.975 -0.504 HAN 3GH 131 3GH HANA HANA H 0 0 N N N -13.658 -40.994 -75.925 11.821 -0.367 -1.188 HANA 3GH 132 3GH HAO HAO H 0 1 N N N -16.227 -42.097 -76.018 13.300 0.145 0.736 HAO 3GH 133 3GH HAOA HAOA H 0 0 N N N -16.139 -41.337 -74.383 12.965 -1.464 1.420 HAOA 3GH 134 3GH HAP HAP H 0 1 N N N -14.997 -39.396 -75.952 13.922 -2.525 -0.606 HAP 3GH 135 3GH HAPA HAPA H 0 0 N N N -16.215 -40.102 -77.082 14.256 -0.917 -1.291 HAPA 3GH 136 3GH HAQ HAQ H 0 1 N N N -16.926 -39.298 -74.238 15.735 -0.405 0.633 HAQ 3GH 137 3GH HAQA HAQA H 0 0 N N N -16.951 -38.117 -75.602 15.400 -2.014 1.318 HAQA 3GH 138 3GH HAR HAR H 0 1 N N N -18.545 -39.550 -76.815 16.357 -3.075 -0.709 HAR 3GH 139 3GH HARA HARA H 0 0 N N N -18.518 -40.735 -75.455 16.691 -1.467 -1.393 HARA 3GH 140 3GH HAS HAS H 0 1 N N N -19.175 -38.581 -74.032 18.170 -0.956 0.531 HAS 3GH 141 3GH HASA HASA H 0 0 N N N -19.782 -38.005 -75.624 17.835 -2.564 1.215 HASA 3GH 142 3GH HAT HAT H 0 1 N N N -21.582 -39.334 -75.467 18.792 -3.625 -0.812 HAT 3GH 143 3GH HATA HATA H 0 0 N N N -20.531 -40.780 -75.225 19.126 -2.017 -1.496 HATA 3GH 144 3GH HAU HAU H 0 1 N N N -20.347 -39.669 -72.764 20.605 -1.505 0.428 HAU 3GH 145 3GH HAUA HAUA H 0 0 N N N -21.987 -39.084 -73.238 20.270 -3.114 1.112 HAUA 3GH 146 3GH HAV HAV H 0 1 N N N -22.573 -41.098 -72.312 21.227 -4.175 -0.914 HAV 3GH 147 3GH HAVA HAVA H 0 0 N N N -22.240 -41.645 -73.998 21.561 -2.567 -1.599 HAVA 3GH 148 3GH HAW HAW H 0 1 N N N -19.768 -41.918 -73.044 23.040 -2.056 0.325 HAW 3GH 149 3GH HAWA HAWA H 0 0 N N N -20.646 -42.050 -71.474 22.705 -3.664 1.010 HAWA 3GH 150 3GH HAX HAX H 0 1 N N N -21.840 -43.969 -72.177 23.662 -4.725 -1.017 HAX 3GH 151 3GH HAXA HAXA H 0 0 N N N -21.447 -43.688 -73.910 23.996 -3.117 -1.701 HAXA 3GH 152 3GH HAY HAY H 0 1 N N N -19.256 -44.461 -73.678 25.475 -2.606 0.223 HAY 3GH 153 3GH HAYA HAYA H 0 0 N N N -19.214 -44.122 -71.909 25.140 -4.214 0.907 HAYA 3GH 154 3GH HAZ HAZ H 0 1 N N N -19.302 -46.545 -72.361 27.285 -4.205 -0.338 HAZ 3GH 155 3GH HAZA HAZA H 0 0 N N N -20.785 -45.982 -71.519 26.097 -5.275 -1.120 HAZA 3GH 156 3GH HAZB HAZB H 0 0 N N N -20.827 -46.320 -73.282 26.431 -3.667 -1.804 HAZB 3GH 157 # 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 3GH C1 C2 SING N N 1 3GH C1 O1A SING N N 2 3GH C2 N2 SING N N 3 3GH C2 C3 SING N N 4 3GH N2 CAA SING N N 5 3GH C3 O3 SING N N 6 3GH C3 C4 SING N N 7 3GH C4 C5 SING N N 8 3GH C5 C6 SING N N 9 3GH C6 C7 SING N N 10 3GH C7 C8 SING N N 11 3GH C8 C9 SING N N 12 3GH C9 C10 SING N N 13 3GH C10 C11 SING N N 14 3GH C11 C12 SING N N 15 3GH C12 C13 SING N N 16 3GH C13 C14 SING N N 17 3GH C14 C15 SING N N 18 3GH C15 C16 SING N N 19 3GH C16 C17 SING N N 20 3GH C17 C18 SING N N 21 3GH C1A O1A SING N N 22 3GH C1A C2A SING N N 23 3GH C1A O6A SING N N 24 3GH C2A O2A SING N N 25 3GH C2A C3A SING N N 26 3GH C3A C4A SING N N 27 3GH C4A O4A SING N N 28 3GH C4A C5M SING N N 29 3GH O5A C6A SING N N 30 3GH C5M C6A SING N N 31 3GH C5M O6A SING N N 32 3GH CAA OAA DOUB N N 33 3GH CAA CAB SING N N 34 3GH CAB CAC SING N N 35 3GH CAC CAD SING N N 36 3GH CAD CAE SING N N 37 3GH CAE CAF SING N N 38 3GH CAF CAG SING N N 39 3GH CAG CAH SING N N 40 3GH CAH CAI SING N N 41 3GH CAI CAJ SING N N 42 3GH CAJ CAK SING N N 43 3GH CAK CAL SING N N 44 3GH CAL CAM SING N N 45 3GH CAM CAN SING N N 46 3GH CAN CAO SING N N 47 3GH CAO CAP SING N N 48 3GH CAP CAQ SING N N 49 3GH CAQ CAR SING N N 50 3GH CAR CAS SING N N 51 3GH CAS CAT SING N N 52 3GH CAT CAU SING N N 53 3GH CAU CAV SING N N 54 3GH CAV CAW SING N N 55 3GH CAW CAX SING N N 56 3GH CAX CAY SING N N 57 3GH CAY CAZ SING N N 58 3GH C1 H1 SING N N 59 3GH C1 H1A SING N N 60 3GH C2 H2 SING N N 61 3GH N2 HN2 SING N N 62 3GH C3 H3 SING N N 63 3GH O3 HO3 SING N N 64 3GH C4 H4 SING N N 65 3GH C4 H4A SING N N 66 3GH C5 H5 SING N N 67 3GH C5 H5A SING N N 68 3GH C6 H6 SING N N 69 3GH C6 H6A SING N N 70 3GH C7 H7 SING N N 71 3GH C7 H7A SING N N 72 3GH C8 H8 SING N N 73 3GH C8 H8A SING N N 74 3GH C9 H9 SING N N 75 3GH C9 H9A SING N N 76 3GH C10 H10 SING N N 77 3GH C10 H10A SING N N 78 3GH C11 H11 SING N N 79 3GH C11 H11A SING N N 80 3GH C12 H12 SING N N 81 3GH C12 H12A SING N N 82 3GH C13 H13 SING N N 83 3GH C13 H13A SING N N 84 3GH C14 H14 SING N N 85 3GH C14 H14A SING N N 86 3GH C15 H15 SING N N 87 3GH C15 H15A SING N N 88 3GH C16 H16 SING N N 89 3GH C16 H16A SING N N 90 3GH C17 H17 SING N N 91 3GH C17 H17A SING N N 92 3GH C18 H18 SING N N 93 3GH C18 H18A SING N N 94 3GH C18 H18B SING N N 95 3GH C1A H1AA SING N N 96 3GH C2A H2A SING N N 97 3GH O2A HO2A SING N N 98 3GH C3A H3A SING N N 99 3GH C3A H3AA SING N N 100 3GH C4A H4AA SING N N 101 3GH O4A HO4A SING N N 102 3GH O5A HO5A SING N N 103 3GH C5M H5M SING N N 104 3GH C6A H6AA SING N N 105 3GH C6A H6AB SING N N 106 3GH CAB HAB SING N N 107 3GH CAB HABA SING N N 108 3GH CAC HAC SING N N 109 3GH CAC HACA SING N N 110 3GH CAD HAD SING N N 111 3GH CAD HADA SING N N 112 3GH CAE HAE SING N N 113 3GH CAE HAEA SING N N 114 3GH CAF HAF SING N N 115 3GH CAF HAFA SING N N 116 3GH CAG HAG SING N N 117 3GH CAG HAGA SING N N 118 3GH CAH HAH SING N N 119 3GH CAH HAHA SING N N 120 3GH CAI HAI SING N N 121 3GH CAI HAIA SING N N 122 3GH CAJ HAJ SING N N 123 3GH CAJ HAJA SING N N 124 3GH CAK HAK SING N N 125 3GH CAK HAKA SING N N 126 3GH CAL HAL SING N N 127 3GH CAL HALA SING N N 128 3GH CAM HAM SING N N 129 3GH CAM HAMA SING N N 130 3GH CAN HAN SING N N 131 3GH CAN HANA SING N N 132 3GH CAO HAO SING N N 133 3GH CAO HAOA SING N N 134 3GH CAP HAP SING N N 135 3GH CAP HAPA SING N N 136 3GH CAQ HAQ SING N N 137 3GH CAQ HAQA SING N N 138 3GH CAR HAR SING N N 139 3GH CAR HARA SING N N 140 3GH CAS HAS SING N N 141 3GH CAS HASA SING N N 142 3GH CAT HAT SING N N 143 3GH CAT HATA SING N N 144 3GH CAU HAU SING N N 145 3GH CAU HAUA SING N N 146 3GH CAV HAV SING N N 147 3GH CAV HAVA SING N N 148 3GH CAW HAW SING N N 149 3GH CAW HAWA SING N N 150 3GH CAX HAX SING N N 151 3GH CAX HAXA SING N N 152 3GH CAY HAY SING N N 153 3GH CAY HAYA SING N N 154 3GH CAZ HAZ SING N N 155 3GH CAZ HAZA SING N N 156 3GH CAZ HAZB SING N N 157 # 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 3GH SMILES ACDLabs 12.01 "O=C(NC(COC1OC(C(O)CC1O)CO)C(O)CCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCCCCCCCCCC" 3GH SMILES_CANONICAL CACTVS 3.370 "CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](CO)[C@H](O)C[C@H]1O)[C@H](O)CCCCCCCCCCCCCCC" 3GH SMILES CACTVS 3.370 "CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[CH](CO[CH]1O[CH](CO)[CH](O)C[CH]1O)[CH](O)CCCCCCCCCCCCCCC" 3GH SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1[C@@H](C[C@H]([C@H](O1)CO)O)O)[C@@H](CCCCCCCCCCCCCCC)O" 3GH SMILES "OpenEye OEToolkits" 1.7.0 "CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(COC1C(CC(C(O1)CO)O)O)C(CCCCCCCCCCCCCCC)O" 3GH InChI InChI 1.03 ;InChI=1S/C50H99NO7/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-49(56)51-44(43-57-50-47(55)41-46(54)48(42-52)58-50)45(53)39-37-35-33-31-29-27-16-14-12-10-8-6-4-2/h44-48,50,52-55H,3-43H2,1-2H3,(H,51,56)/t44-,45+,46+,47+,48+,50-/m0/s1 ; 3GH InChIKey InChI 1.03 XFTWWKOPEFGPIP-AYIWZJAFSA-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 3GH "SYSTEMATIC NAME" ACDLabs 12.01 "N-{(2S,3R)-1-[(3-deoxy-alpha-D-xylo-hexopyranosyl)oxy]-3-hydroxyoctadecan-2-yl}hexacosanamide" 3GH "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "N-[(2S,3R)-1-[(2S,3R,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxy-octadecan-2-yl]hexacosanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 3GH "Create component" 2010-12-03 PDBJ 3GH "Modify descriptor" 2011-06-04 RCSB #