data_3GB # _chem_comp.id 3GB _chem_comp.name "N-[(2S,3R,4E)-1-{[alpha-D-galactopyranosyl-(1->4)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]hexacosanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C62 H117 N O18" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms Globotrihexosylceramide _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-08-04 _chem_comp.pdbx_modified_date 2021-03-01 _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 1164.588 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 3GB _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 3SDC _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 3GB C C C 0 1 N N R -4.821 -94.100 -52.628 3.260 -3.147 0.361 C 3GB 1 3GB N N N 0 1 N N N -2.832 -94.231 -53.878 2.139 -1.332 -0.835 N 3GB 2 3GB O O O 0 1 N N N -5.513 -93.662 -51.613 4.144 -4.259 0.205 O 3GB 3 3GB C1 C1 C 0 1 N N R 0.130 -91.064 -64.367 13.232 4.708 1.137 C1 3GB 4 3GB O1 O1 O 0 1 N N N -0.018 -91.403 -62.951 12.904 3.466 0.511 O1 3GB 5 3GB C2 C2 C 0 1 N N R -1.255 -91.068 -65.045 12.752 5.866 0.257 C2 3GB 6 3GB O2 O2 O 0 1 N N N -2.108 -90.139 -64.388 11.345 5.747 0.038 O2 3GB 7 3GB C3 C3 C 0 1 N N S -1.885 -92.460 -64.997 13.486 5.814 -1.086 C3 3GB 8 3GB O3 O3 O 0 1 N N N -3.064 -92.479 -65.803 13.098 6.933 -1.886 O3 3GB 9 3GB C4 C4 C 0 1 N N R -0.908 -93.519 -65.498 14.996 5.863 -0.834 C4 3GB 10 3GB O4 O4 O 0 1 N N N -0.733 -93.376 -66.911 15.336 7.105 -0.213 O4 3GB 11 3GB C5 C5 C 0 1 N N R 0.456 -93.388 -64.795 15.389 4.706 0.088 C5 3GB 12 3GB O5 O5 O 0 1 N N N 0.993 -92.047 -65.016 14.649 4.796 1.306 O5 3GB 13 3GB C6 C6 C 0 1 N N N 1.435 -94.436 -65.370 16.886 4.783 0.393 C6 3GB 14 3GB O6 O6 O 0 1 N N N 2.096 -93.895 -66.502 17.278 3.635 1.150 O6 3GB 15 3GB CA CA C 0 1 N N S -3.492 -93.379 -52.883 3.045 -2.471 -0.995 CA 3GB 16 3GB CB CB C 0 1 N N N -4.055 -92.125 -53.541 4.389 -1.982 -1.539 CB 3GB 17 3GB CAL CAL C 0 1 N N S 0.289 -91.467 -59.470 11.313 0.424 0.057 CAL 3GB 18 3GB CAM CAM C 0 1 N N R 1.191 -92.391 -60.359 12.677 0.772 -0.547 CAM 3GB 19 3GB CAN CAN C 0 1 N N R 1.918 -91.572 -61.449 13.640 1.163 0.578 CAN 3GB 20 3GB CAO CAO C 0 1 N N R 0.957 -90.621 -62.149 13.039 2.330 1.367 CAO 3GB 21 3GB CAP CAP C 0 1 N N R 0.221 -89.806 -61.121 11.661 1.922 1.897 CAP 3GB 22 3GB CAQ CAQ C 0 1 N N N -0.663 -88.793 -61.817 11.029 3.103 2.635 CAQ 3GB 23 3GB OAR OAR O 0 1 N N N 2.152 -93.049 -59.539 13.193 -0.363 -1.245 OAR 3GB 24 3GB OAS OAS O 0 1 N N N 2.492 -92.459 -62.407 14.893 1.560 0.018 OAS 3GB 25 3GB OAU OAU O 0 1 N N N -0.572 -90.655 -60.327 10.825 1.541 0.802 OAU 3GB 26 3GB OAV OAV O 0 1 N N N -0.908 -87.689 -60.940 9.797 2.689 3.229 OAV 3GB 27 3GB CAW CAW C 0 1 N N R -3.016 -90.689 -56.299 6.799 0.365 0.065 CAW 3GB 28 3GB CAX CAX C 0 1 N N R -2.426 -91.129 -57.656 8.185 0.865 -0.354 CAX 3GB 29 3GB CAY CAY C 0 1 N N S -0.903 -91.487 -57.518 9.118 -0.337 -0.531 CAY 3GB 30 3GB CAZ CAZ C 0 1 N N R -0.679 -92.304 -56.226 8.511 -1.296 -1.558 CAZ 3GB 31 3GB CBA CBA C 0 1 N N N 0.816 -92.539 -56.024 9.407 -2.529 -1.696 CBA 3GB 32 3GB CBB CBB C 0 1 N N R -2.559 -91.600 -55.191 6.282 -0.621 -0.985 CBB 3GB 33 3GB OBC OBC O 0 1 N N N -3.086 -91.143 -53.953 5.014 -1.135 -0.573 OBC 3GB 34 3GB OBD OBD O 0 1 N N N -4.451 -90.704 -56.372 5.901 1.473 0.163 OBD 3GB 35 3GB OBE OBE O 0 1 N N N -2.585 -90.072 -58.612 8.707 1.730 0.657 OBE 3GB 36 3GB OBF OBF O 0 1 N N N -0.495 -92.250 -58.634 10.394 0.112 -0.992 OBF 3GB 37 3GB OBG OBG O 0 1 N N N -1.191 -91.599 -55.134 7.211 -1.699 -1.123 OBG 3GB 38 3GB OBH OBH O 0 1 N N N 1.448 -91.309 -55.659 8.905 -3.368 -2.737 OBH 3GB 39 3GB CBI CBI C 0 1 N N N -15.697 -99.024 -46.071 -10.557 -15.374 -0.015 CBI 3GB 40 3GB CBJ CBJ C 0 1 N N N -15.344 -100.239 -46.939 -9.214 -14.885 -0.559 CBJ 3GB 41 3GB CBK CBK C 0 1 N N N -13.878 -100.139 -47.389 -8.721 -13.706 0.283 CBK 3GB 42 3GB CBL CBL C 0 1 N N N -13.571 -100.977 -48.646 -7.377 -13.217 -0.262 CBL 3GB 43 3GB CBM CBM C 0 1 N N N -12.481 -102.025 -48.346 -6.884 -12.038 0.580 CBM 3GB 44 3GB CBN CBN C 0 1 N N N -11.564 -102.281 -49.546 -5.541 -11.549 0.036 CBN 3GB 45 3GB CBO CBO C 0 1 N N N -10.374 -101.316 -49.558 -5.048 -10.371 0.878 CBO 3GB 46 3GB CBP CBP C 0 1 N N N -10.084 -100.814 -50.975 -3.704 -9.881 0.333 CBP 3GB 47 3GB CBQ CBQ C 0 1 N N N -8.753 -101.347 -51.492 -3.211 -8.703 1.175 CBQ 3GB 48 3GB CBR CBR C 0 1 N N N -7.603 -100.684 -50.742 -1.868 -8.214 0.631 CBR 3GB 49 3GB CBS CBS C 0 1 N N N -6.712 -99.912 -51.699 -1.375 -7.035 1.473 CBS 3GB 50 3GB CBT CBT C 0 1 N N N -6.794 -98.403 -51.488 -0.032 -6.546 0.928 CBT 3GB 51 3GB CBU CBU C 0 1 N N N -5.774 -97.691 -52.380 0.461 -5.367 1.770 CBU 3GB 52 3GB CBV CBV C 0 1 N N N -5.749 -96.340 -52.087 1.785 -4.886 1.234 CBV 3GB 53 3GB CBW CBW C 0 1 N N N -4.726 -95.556 -52.589 1.936 -3.629 0.897 CBW 3GB 54 3GB CCC CCC C 0 1 N N N -1.607 -94.711 -53.714 0.805 -1.522 -0.863 CCC 3GB 55 3GB OCD OCD O 0 1 N N N -0.876 -94.450 -52.755 0.355 -2.637 -1.022 OCD 3GB 56 3GB CCE CCE C 0 1 N N N -1.140 -95.614 -54.852 -0.127 -0.349 -0.698 CCE 3GB 57 3GB CCF CCF C 0 1 N N N -0.336 -96.806 -54.332 -1.576 -0.836 -0.769 CCF 3GB 58 3GB CCG CCG C 0 1 N N N -1.222 -97.821 -53.615 -2.523 0.355 -0.602 CCG 3GB 59 3GB CCH CCH C 0 1 N N N -0.364 -98.780 -52.799 -3.971 -0.132 -0.673 CCH 3GB 60 3GB CCI CCI C 0 1 N N N -1.105 -100.088 -52.542 -4.918 1.059 -0.505 CCI 3GB 61 3GB CCJ CCJ C 0 1 N N N -0.136 -101.133 -51.990 -6.367 0.572 -0.576 CCJ 3GB 62 3GB CCK CCK C 0 1 N N N -0.783 -101.968 -51.089 -7.313 1.763 -0.409 CCK 3GB 63 3GB CCL CCL C 0 1 N N N -0.194 -102.471 -49.924 -8.762 1.276 -0.480 CCL 3GB 64 3GB CCM CCM C 0 1 N N N 1.110 -102.213 -49.497 -9.708 2.467 -0.312 CCM 3GB 65 3GB CCN CCN C 0 1 N N N 1.246 -102.503 -47.989 -11.157 1.980 -0.383 CCN 3GB 66 3GB CCO CCO C 0 1 N N N 2.695 -102.802 -47.608 -12.104 3.171 -0.216 CCO 3GB 67 3GB CCP CCP C 0 1 N N N 3.040 -102.249 -46.233 -13.553 2.684 -0.287 CCP 3GB 68 3GB CCQ CCQ C 0 1 N N N 4.294 -101.383 -46.276 -14.499 3.875 -0.119 CCQ 3GB 69 3GB CCR CCR C 0 1 N N N 5.371 -101.992 -47.176 -15.948 3.388 -0.190 CCR 3GB 70 3GB CCS CCS C 0 1 N N N 6.674 -102.258 -46.410 -16.894 4.579 -0.023 CCS 3GB 71 3GB CCT CCT C 0 1 N N N 7.908 -102.179 -47.327 -18.343 4.092 -0.094 CCT 3GB 72 3GB CCU CCU C 0 1 N N N 8.063 -103.406 -48.241 -19.290 5.283 0.074 CCU 3GB 73 3GB CCV CCV C 0 1 N N N 9.326 -103.301 -49.107 -20.739 4.796 0.003 CCV 3GB 74 3GB CCW CCW C 0 1 N N N 9.113 -103.877 -50.515 -21.685 5.987 0.170 CCW 3GB 75 3GB CCX CCX C 0 1 N N N 8.409 -102.882 -51.460 -23.134 5.500 0.099 CCX 3GB 76 3GB CCY CCY C 0 1 N N N 7.912 -103.550 -52.757 -24.080 6.691 0.267 CCY 3GB 77 3GB CCZ CCZ C 0 1 N N N 6.863 -104.638 -52.491 -25.529 6.205 0.196 CCZ 3GB 78 3GB CDA CDA C 0 1 N N N 5.829 -104.700 -53.613 -26.476 7.395 0.363 CDA 3GB 79 3GB CDB CDB C 0 1 N N N 4.460 -105.144 -53.083 -27.924 6.909 0.292 CDB 3GB 80 3GB CDC CDC C 0 1 N N N 3.612 -103.939 -52.639 -28.871 8.099 0.460 CDC 3GB 81 3GB H H H 0 1 N N N -5.388 -93.829 -53.531 3.696 -2.431 1.058 H 3GB 82 3GB HN HN H 0 1 N N N -3.327 -94.460 -54.716 2.499 -0.440 -0.708 HN 3GB 83 3GB HO HO H 0 1 N N N -6.314 -94.166 -51.534 3.819 -4.937 -0.404 HO 3GB 84 3GB H1 H1 H 0 1 N N N 0.580 -90.064 -64.459 12.745 4.765 2.110 H1 3GB 85 3GB H2 H2 H 0 1 N N N -1.126 -90.780 -66.099 12.965 6.813 0.753 H2 3GB 86 3GB HO2 HO2 H 0 1 N N N -2.961 -90.142 -64.806 10.818 5.768 0.849 HO2 3GB 87 3GB H3 H3 H 0 1 N N N -2.142 -92.690 -63.952 13.232 4.890 -1.605 H3 3GB 88 3GB HO3 HO3 H 0 1 N N N -3.455 -93.344 -65.773 12.151 6.969 -2.079 HO3 3GB 89 3GB H4 H4 H 0 1 N N N -1.323 -94.512 -65.269 15.527 5.772 -1.781 H4 3GB 90 3GB HO4 HO4 H 0 1 N N N -0.125 -94.035 -67.224 15.110 7.883 -0.740 HO4 3GB 91 3GB H5 H5 H 0 1 N N N 0.329 -93.558 -63.716 15.167 3.758 -0.403 H5 3GB 92 3GB H6 H6 H 0 1 N N N 2.178 -94.702 -64.604 17.447 4.811 -0.541 H6 3GB 93 3GB H6A H6A H 0 1 N N N 0.876 -95.336 -65.667 17.094 5.685 0.969 H6A 3GB 94 3GB HO6 HO6 H 0 1 N N N 2.698 -94.539 -66.856 18.217 3.618 1.380 HO6 3GB 95 3GB HA HA H 0 1 N N N -2.800 -93.178 -52.052 2.609 -3.187 -1.692 HA 3GB 96 3GB HB HB H 0 1 N N N -4.603 -92.443 -54.440 5.032 -2.838 -1.742 HB 3GB 97 3GB HBA HBA H 0 1 N N N -4.723 -91.643 -52.812 4.225 -1.424 -2.461 HBA 3GB 98 3GB HAL HAL H 0 1 N N N 0.927 -90.808 -58.862 11.417 -0.437 0.717 HAL 3GB 99 3GB HAM HAM H 0 1 N N N 0.547 -93.134 -60.853 12.566 1.607 -1.239 HAM 3GB 100 3GB HAN HAN H 0 1 N N N 2.708 -90.976 -60.968 13.789 0.312 1.242 HAN 3GB 101 3GB HAO HAO H 0 1 N N N 1.523 -89.951 -62.812 13.692 2.580 2.203 HAO 3GB 102 3GB HAP HAP H 0 1 N N N 0.947 -89.281 -60.483 11.770 1.081 2.582 HAP 3GB 103 3GB HAQ HAQ H 0 1 N N N -0.161 -88.433 -62.727 11.708 3.451 3.414 HAQ 3GB 104 3GB HAQA HAQA H 0 0 N N N -1.619 -89.265 -62.087 10.838 3.913 1.931 HAQA 3GB 105 3GB HOAR HOAR H 0 0 N N N 2.698 -93.609 -60.078 12.630 -0.669 -1.970 HOAR 3GB 106 3GB HOAS HOAS H 0 0 N N N 2.939 -91.956 -63.077 15.368 0.846 -0.429 HOAS 3GB 107 3GB HOAV HOAV H 0 0 N N N -1.463 -87.054 -61.377 9.339 3.389 3.715 HOAV 3GB 108 3GB HAW HAW H 0 1 N N N -2.662 -89.671 -56.080 6.869 -0.135 1.031 HAW 3GB 109 3GB HAX HAX H 0 1 N N N -2.964 -92.026 -57.995 8.107 1.409 -1.296 HAX 3GB 110 3GB HAY HAY H 0 1 N N N -0.313 -90.560 -57.472 9.234 -0.851 0.423 HAY 3GB 111 3GB HAZ HAZ H 0 1 N N N -1.194 -93.272 -56.312 8.433 -0.794 -2.522 HAZ 3GB 112 3GB HBAA HBAA H 0 0 N N N 0.966 -93.279 -55.224 10.422 -2.214 -1.941 HBAA 3GB 113 3GB HBAB HBAB H 0 0 N N N 1.257 -92.914 -56.959 9.414 -3.080 -0.756 HBAB 3GB 114 3GB HBB HBB H 0 1 N N N -2.917 -92.622 -55.386 6.174 -0.110 -1.942 HBB 3GB 115 3GB HOBD HOBD H 0 0 N N N -4.814 -90.433 -55.537 5.003 1.229 0.425 HOBD 3GB 116 3GB HOBE HOBE H 0 0 N N N -2.222 -90.343 -59.447 8.162 2.511 0.827 HOBE 3GB 117 3GB HOBH HOBH H 0 0 N N N 2.378 -91.455 -55.533 9.425 -4.171 -2.881 HOBH 3GB 118 3GB HBI HBI H 0 1 N N N -16.746 -99.095 -45.749 -10.435 -15.693 1.020 HBI 3GB 119 3GB HBIA HBIA H 0 0 N N N -15.043 -99.003 -45.187 -11.285 -14.564 -0.062 HBIA 3GB 120 3GB HBIB HBIB H 0 0 N N N -15.555 -98.103 -46.655 -10.908 -16.213 -0.615 HBIB 3GB 121 3GB HBJ HBJ H 0 1 N N N -15.486 -101.160 -46.355 -8.486 -15.695 -0.512 HBJ 3GB 122 3GB HBJA HBJA H 0 0 N N N -15.998 -100.260 -47.823 -9.336 -14.566 -1.595 HBJA 3GB 123 3GB HBK HBK H 0 1 N N N -13.658 -99.085 -47.615 -9.449 -12.896 0.235 HBK 3GB 124 3GB HBKA HBKA H 0 0 N N N -13.240 -100.501 -46.569 -8.599 -14.025 1.318 HBKA 3GB 125 3GB HBL HBL H 0 1 N N N -14.488 -101.493 -48.967 -6.649 -14.027 -0.215 HBL 3GB 126 3GB HBLA HBLA H 0 0 N N N -13.218 -100.310 -49.446 -7.499 -12.898 -1.297 HBLA 3GB 127 3GB HBM HBM H 0 1 N N N -11.867 -101.658 -47.511 -7.612 -11.228 0.533 HBM 3GB 128 3GB HBMA HBMA H 0 0 N N N -12.973 -102.971 -48.076 -6.762 -12.357 1.615 HBMA 3GB 129 3GB HBN HBN H 0 1 N N N -11.184 -103.312 -49.489 -4.813 -12.359 0.083 HBN 3GB 130 3GB HBNA HBNA H 0 0 N N N -12.143 -102.142 -50.471 -5.663 -11.230 -0.999 HBNA 3GB 131 3GB HBO HBO H 0 1 N N N -10.607 -100.454 -48.915 -5.776 -9.561 0.830 HBO 3GB 132 3GB HBOA HBOA H 0 0 N N N -9.486 -101.841 -49.177 -4.926 -10.690 1.913 HBOA 3GB 133 3GB HBP HBP H 0 1 N N N -10.887 -101.156 -51.644 -2.977 -10.691 0.380 HBP 3GB 134 3GB HBPA HBPA H 0 0 N N N -10.045 -99.715 -50.961 -3.826 -9.562 -0.702 HBPA 3GB 135 3GB HBQ HBQ H 0 1 N N N -8.711 -102.435 -51.336 -3.939 -7.893 1.128 HBQ 3GB 136 3GB HBQA HBQA H 0 0 N N N -8.664 -101.125 -52.566 -3.090 -9.022 2.210 HBQA 3GB 137 3GB HBR HBR H 0 1 N N N -8.014 -99.989 -49.995 -1.140 -9.024 0.678 HBR 3GB 138 3GB HBRA HBRA H 0 0 N N N -7.005 -101.460 -50.242 -1.990 -7.895 -0.405 HBRA 3GB 139 3GB HBS HBS H 0 1 N N N -5.671 -100.230 -51.539 -2.103 -6.225 1.425 HBS 3GB 140 3GB HBSA HBSA H 0 0 N N N -7.029 -100.137 -52.728 -1.253 -7.354 2.508 HBSA 3GB 141 3GB HBT HBT H 0 1 N N N -7.806 -98.055 -51.744 0.696 -7.356 0.975 HBT 3GB 142 3GB HBTA HBTA H 0 0 N N N -6.579 -98.172 -50.434 -0.154 -6.227 -0.107 HBTA 3GB 143 3GB HBU HBU H 0 1 N N N -4.776 -98.119 -52.204 -0.266 -4.557 1.723 HBU 3GB 144 3GB HBUA HBUA H 0 0 N N N -6.055 -97.829 -53.435 0.583 -5.686 2.805 HBUA 3GB 145 3GB HBV HBV H 0 1 N N N -6.521 -95.901 -51.472 2.608 -5.576 1.127 HBV 3GB 146 3GB HBW HBW H 0 1 N N N -3.833 -96.034 -52.962 1.113 -2.938 1.004 HBW 3GB 147 3GB HCE HCE H 0 1 N N N -2.023 -95.990 -55.390 0.051 0.123 0.268 HCE 3GB 148 3GB HCEA HCEA H 0 0 N N N -0.504 -95.027 -55.531 0.053 0.373 -1.495 HCEA 3GB 149 3GB HCF HCF H 0 1 N N N 0.149 -97.303 -55.185 -1.754 -1.308 -1.735 HCF 3GB 150 3GB HCFA HCFA H 0 0 N N N 0.422 -96.438 -53.624 -1.756 -1.558 0.027 HCFA 3GB 151 3GB HCG HCG H 0 1 N N N -1.912 -97.290 -52.943 -2.345 0.827 0.364 HCG 3GB 152 3GB HCGA HCGA H 0 0 N N N -1.796 -98.392 -54.360 -2.342 1.077 -1.398 HCGA 3GB 153 3GB HCH HCH H 0 1 N N N 0.560 -98.995 -53.355 -4.149 -0.604 -1.639 HCH 3GB 154 3GB HCHA HCHA H 0 0 N N N -0.121 -98.311 -51.834 -4.152 -0.854 0.123 HCHA 3GB 155 3GB HCI HCI H 0 1 N N N -1.909 -99.914 -51.811 -4.740 1.531 0.461 HCI 3GB 156 3GB HCIA HCIA H 0 0 N N N -1.537 -100.454 -53.485 -4.738 1.781 -1.302 HCIA 3GB 157 3GB HCJ HCJ H 0 1 N N N 0.257 -101.736 -52.822 -6.544 0.100 -1.542 HCJ 3GB 158 3GB HCJA HCJA H 0 0 N N N 0.692 -100.622 -51.477 -6.547 -0.150 0.220 HCJA 3GB 159 3GB HCK HCK H 0 1 N N N -1.650 -101.388 -50.739 -7.135 2.235 0.557 HCK 3GB 160 3GB HCL HCL H 0 1 N N N -0.829 -102.091 -49.110 -8.940 0.804 -1.446 HCL 3GB 161 3GB HCM HCM H 0 1 N N N 1.807 -102.857 -50.053 -9.531 2.939 0.654 HCM 3GB 162 3GB HCMA HCMA H 0 0 N N N 1.350 -101.156 -49.685 -9.528 3.189 -1.109 HCMA 3GB 163 3GB HCN HCN H 0 1 N N N 0.905 -101.622 -47.426 -11.335 1.508 -1.349 HCN 3GB 164 3GB HCNA HCNA H 0 0 N N N 0.625 -103.376 -47.738 -11.337 1.258 0.413 HCNA 3GB 165 3GB HCO HCO H 0 1 N N N 2.840 -103.892 -47.597 -11.926 3.643 0.750 HCO 3GB 166 3GB HCOA HCOA H 0 0 N N N 3.359 -102.338 -48.352 -11.924 3.893 -1.012 HCOA 3GB 167 3GB HCP HCP H 0 1 N N N 2.199 -101.637 -45.876 -13.730 2.212 -1.253 HCP 3GB 168 3GB HCPA HCPA H 0 0 N N N 3.214 -103.091 -45.546 -13.733 1.962 0.510 HCPA 3GB 169 3GB HCQ HCQ H 0 1 N N N 4.025 -100.391 -46.668 -14.321 4.347 0.847 HCQ 3GB 170 3GB HCQA HCQA H 0 0 N N N 4.696 -101.292 -45.256 -14.319 4.597 -0.916 HCQA 3GB 171 3GB HCR HCR H 0 1 N N N 4.997 -102.946 -47.577 -16.126 2.916 -1.156 HCR 3GB 172 3GB HCRA HCRA H 0 0 N N N 5.582 -101.291 -47.997 -16.128 2.666 0.606 HCRA 3GB 173 3GB HCS HCS H 0 1 N N N 6.776 -101.502 -45.617 -16.716 5.051 0.943 HCS 3GB 174 3GB HCSA HCSA H 0 0 N N N 6.625 -103.266 -45.972 -16.714 5.301 -0.819 HCSA 3GB 175 3GB HCT HCT H 0 1 N N N 7.808 -101.287 -47.962 -18.521 3.620 -1.060 HCT 3GB 176 3GB HCTA HCTA H 0 0 N N N 8.804 -102.106 -46.693 -18.523 3.370 0.702 HCTA 3GB 177 3GB HCU HCU H 0 1 N N N 8.135 -104.308 -47.616 -19.112 5.755 1.040 HCU 3GB 178 3GB HCUA HCUA H 0 0 N N N 7.185 -103.472 -48.900 -19.109 6.005 -0.723 HCUA 3GB 179 3GB HCV HCV H 0 1 N N N 9.600 -102.240 -49.200 -20.916 4.324 -0.963 HCV 3GB 180 3GB HCVA HCVA H 0 0 N N N 10.135 -103.863 -48.617 -20.919 4.074 0.799 HCVA 3GB 181 3GB HCW HCW H 0 1 N N N 10.096 -104.127 -50.942 -21.507 6.459 1.136 HCW 3GB 182 3GB HCWA HCWA H 0 0 N N N 8.489 -104.779 -50.432 -21.505 6.709 -0.626 HCWA 3GB 183 3GB HCX HCX H 0 1 N N N 7.542 -102.455 -50.934 -23.312 5.028 -0.867 HCX 3GB 184 3GB HCXA HCXA H 0 0 N N N 9.124 -102.090 -51.728 -23.314 4.778 0.896 HCXA 3GB 185 3GB HCY HCY H 0 1 N N N 7.459 -102.778 -53.396 -23.902 7.163 1.233 HCY 3GB 186 3GB HCYA HCYA H 0 0 N N N 8.772 -104.011 -53.264 -23.900 7.413 -0.530 HCYA 3GB 187 3GB HCZ HCZ H 0 1 N N N 7.371 -105.611 -52.421 -25.707 5.732 -0.770 HCZ 3GB 188 3GB HCZA HCZA H 0 0 N N N 6.348 -104.412 -51.546 -25.709 5.482 0.992 HCZA 3GB 189 3GB HDA HDA H 0 1 N N N 5.730 -103.701 -54.062 -26.298 7.867 1.329 HDA 3GB 190 3GB HDAA HDAA H 0 0 N N N 6.169 -105.422 -54.371 -26.295 8.117 -0.433 HDAA 3GB 191 3GB HDB HDB H 0 1 N N N 3.926 -105.679 -53.882 -28.102 6.436 -0.674 HDB 3GB 192 3GB HDBA HDBA H 0 0 N N N 4.612 -105.809 -52.220 -28.105 6.186 1.089 HDBA 3GB 193 3GB HDC HDC H 0 1 N N N 2.639 -104.292 -52.265 -28.691 8.821 -0.336 HDC 3GB 194 3GB HDCA HDCA H 0 0 N N N 4.137 -103.396 -51.839 -29.903 7.752 0.409 HDCA 3GB 195 3GB HDCB HDCB H 0 0 N N N 3.454 -103.267 -53.495 -28.693 8.571 1.426 HDCB 3GB 196 3GB HCLA HCLA H 0 0 N N N -0.231 -103.563 -50.048 -8.942 0.554 0.317 HCLA 3GB 197 3GB HCKA HCKA H 0 0 N N N -1.055 -102.858 -51.675 -7.133 2.485 -1.205 HCKA 3GB 198 # # 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 3GB C O SING N N 1 3GB C CA SING N N 2 3GB C CBW SING N N 3 3GB N CA SING N N 4 3GB N CCC SING N N 5 3GB C1 O1 SING N N 6 3GB C1 C2 SING N N 7 3GB C1 O5 SING N N 8 3GB O1 CAO SING N N 9 3GB C2 O2 SING N N 10 3GB C2 C3 SING N N 11 3GB C3 O3 SING N N 12 3GB C3 C4 SING N N 13 3GB C4 O4 SING N N 14 3GB C4 C5 SING N N 15 3GB C5 O5 SING N N 16 3GB C5 C6 SING N N 17 3GB C6 O6 SING N N 18 3GB CA CB SING N N 19 3GB CB OBC SING N N 20 3GB CAL CAM SING N N 21 3GB CAL OAU SING N N 22 3GB CAL OBF SING N N 23 3GB CAM CAN SING N N 24 3GB CAM OAR SING N N 25 3GB CAN CAO SING N N 26 3GB CAN OAS SING N N 27 3GB CAO CAP SING N N 28 3GB CAP CAQ SING N N 29 3GB CAP OAU SING N N 30 3GB CAQ OAV SING N N 31 3GB CAW CAX SING N N 32 3GB CAW CBB SING N N 33 3GB CAW OBD SING N N 34 3GB CAX CAY SING N N 35 3GB CAX OBE SING N N 36 3GB CAY CAZ SING N N 37 3GB CAY OBF SING N N 38 3GB CAZ CBA SING N N 39 3GB CAZ OBG SING N N 40 3GB CBA OBH SING N N 41 3GB CBB OBC SING N N 42 3GB CBB OBG SING N N 43 3GB CBI CBJ SING N N 44 3GB CBJ CBK SING N N 45 3GB CBK CBL SING N N 46 3GB CBL CBM SING N N 47 3GB CBM CBN SING N N 48 3GB CBN CBO SING N N 49 3GB CBO CBP SING N N 50 3GB CBP CBQ SING N N 51 3GB CBQ CBR SING N N 52 3GB CBR CBS SING N N 53 3GB CBS CBT SING N N 54 3GB CBT CBU SING N N 55 3GB CBU CBV SING N N 56 3GB CBV CBW DOUB N E 57 3GB CCC OCD DOUB N N 58 3GB CCC CCE SING N N 59 3GB CCE CCF SING N N 60 3GB CCF CCG SING N N 61 3GB CCG CCH SING N N 62 3GB CCH CCI SING N N 63 3GB CCI CCJ SING N N 64 3GB CCJ CCK SING N N 65 3GB CCK CCL SING N N 66 3GB CCL CCM SING N N 67 3GB CCM CCN SING N N 68 3GB CCN CCO SING N N 69 3GB CCO CCP SING N N 70 3GB CCP CCQ SING N N 71 3GB CCQ CCR SING N N 72 3GB CCR CCS SING N N 73 3GB CCS CCT SING N N 74 3GB CCT CCU SING N N 75 3GB CCU CCV SING N N 76 3GB CCV CCW SING N N 77 3GB CCW CCX SING N N 78 3GB CCX CCY SING N N 79 3GB CCY CCZ SING N N 80 3GB CCZ CDA SING N N 81 3GB CDA CDB SING N N 82 3GB CDB CDC SING N N 83 3GB C H SING N N 84 3GB N HN SING N N 85 3GB O HO SING N N 86 3GB C1 H1 SING N N 87 3GB C2 H2 SING N N 88 3GB O2 HO2 SING N N 89 3GB C3 H3 SING N N 90 3GB O3 HO3 SING N N 91 3GB C4 H4 SING N N 92 3GB O4 HO4 SING N N 93 3GB C5 H5 SING N N 94 3GB C6 H6 SING N N 95 3GB C6 H6A SING N N 96 3GB O6 HO6 SING N N 97 3GB CA HA SING N N 98 3GB CB HB SING N N 99 3GB CB HBA SING N N 100 3GB CAL HAL SING N N 101 3GB CAM HAM SING N N 102 3GB CAN HAN SING N N 103 3GB CAO HAO SING N N 104 3GB CAP HAP SING N N 105 3GB CAQ HAQ SING N N 106 3GB CAQ HAQA SING N N 107 3GB OAR HOAR SING N N 108 3GB OAS HOAS SING N N 109 3GB OAV HOAV SING N N 110 3GB CAW HAW SING N N 111 3GB CAX HAX SING N N 112 3GB CAY HAY SING N N 113 3GB CAZ HAZ SING N N 114 3GB CBA HBAA SING N N 115 3GB CBA HBAB SING N N 116 3GB CBB HBB SING N N 117 3GB OBD HOBD SING N N 118 3GB OBE HOBE SING N N 119 3GB OBH HOBH SING N N 120 3GB CBI HBI SING N N 121 3GB CBI HBIA SING N N 122 3GB CBI HBIB SING N N 123 3GB CBJ HBJ SING N N 124 3GB CBJ HBJA SING N N 125 3GB CBK HBK SING N N 126 3GB CBK HBKA SING N N 127 3GB CBL HBL SING N N 128 3GB CBL HBLA SING N N 129 3GB CBM HBM SING N N 130 3GB CBM HBMA SING N N 131 3GB CBN HBN SING N N 132 3GB CBN HBNA SING N N 133 3GB CBO HBO SING N N 134 3GB CBO HBOA SING N N 135 3GB CBP HBP SING N N 136 3GB CBP HBPA SING N N 137 3GB CBQ HBQ SING N N 138 3GB CBQ HBQA SING N N 139 3GB CBR HBR SING N N 140 3GB CBR HBRA SING N N 141 3GB CBS HBS SING N N 142 3GB CBS HBSA SING N N 143 3GB CBT HBT SING N N 144 3GB CBT HBTA SING N N 145 3GB CBU HBU SING N N 146 3GB CBU HBUA SING N N 147 3GB CBV HBV SING N N 148 3GB CBW HBW SING N N 149 3GB CCE HCE SING N N 150 3GB CCE HCEA SING N N 151 3GB CCF HCF SING N N 152 3GB CCF HCFA SING N N 153 3GB CCG HCG SING N N 154 3GB CCG HCGA SING N N 155 3GB CCH HCH SING N N 156 3GB CCH HCHA SING N N 157 3GB CCI HCI SING N N 158 3GB CCI HCIA SING N N 159 3GB CCJ HCJ SING N N 160 3GB CCJ HCJA SING N N 161 3GB CCK HCK SING N N 162 3GB CCL HCL SING N N 163 3GB CCM HCM SING N N 164 3GB CCM HCMA SING N N 165 3GB CCN HCN SING N N 166 3GB CCN HCNA SING N N 167 3GB CCO HCO SING N N 168 3GB CCO HCOA SING N N 169 3GB CCP HCP SING N N 170 3GB CCP HCPA SING N N 171 3GB CCQ HCQ SING N N 172 3GB CCQ HCQA SING N N 173 3GB CCR HCR SING N N 174 3GB CCR HCRA SING N N 175 3GB CCS HCS SING N N 176 3GB CCS HCSA SING N N 177 3GB CCT HCT SING N N 178 3GB CCT HCTA SING N N 179 3GB CCU HCU SING N N 180 3GB CCU HCUA SING N N 181 3GB CCV HCV SING N N 182 3GB CCV HCVA SING N N 183 3GB CCW HCW SING N N 184 3GB CCW HCWA SING N N 185 3GB CCX HCX SING N N 186 3GB CCX HCXA SING N N 187 3GB CCY HCY SING N N 188 3GB CCY HCYA SING N N 189 3GB CCZ HCZ SING N N 190 3GB CCZ HCZA SING N N 191 3GB CDA HDA SING N N 192 3GB CDA HDAA SING N N 193 3GB CDB HDB SING N N 194 3GB CDB HDBA SING N N 195 3GB CDC HDC SING N N 196 3GB CDC HDCA SING N N 197 3GB CDC HDCB SING N N 198 3GB CCL HCLA SING N N 199 3GB CCK HCKA SING N N 200 # # 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 3GB SMILES ACDLabs 12.01 "O=C(NC(C(O)/C=C/CCCCCCCCCCCCC)COC3OC(C(OC2OC(C(OC1OC(CO)C(O)C(O)C1O)C(O)C2O)CO)C(O)C3O)CO)CCCCCCCCCCCCCCCCCCCCCCCCC" 3GB InChI InChI 1.03 "InChI=1S/C62H117NO18/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-50(68)63-45(46(67)39-37-35-33-31-29-27-16-14-12-10-8-6-4-2)44-76-60-56(74)53(71)58(48(42-65)78-60)81-62-57(75)54(72)59(49(43-66)79-62)80-61-55(73)52(70)51(69)47(41-64)77-61/h37,39,45-49,51-62,64-67,69-75H,3-36,38,40-44H2,1-2H3,(H,63,68)/b39-37+/t45-,46+,47+,48+,49+,51-,52-,53+,54+,55+,56+,57+,58+,59-,60+,61+,62-/m0/s1" 3GB InChIKey InChI 1.03 YWHNDSBMLSKIRV-MMYBRHQRSA-N 3GB SMILES_CANONICAL CACTVS 3.370 "CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)/C=C/CCCCCCCCCCCCC" 3GB SMILES CACTVS 3.370 "CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[CH](CO[CH]1O[CH](CO)[CH](O[CH]2O[CH](CO)[CH](O[CH]3O[CH](CO)[CH](O)[CH](O)[CH]3O)[CH](O)[CH]2O)[CH](O)[CH]1O)[CH](O)C=CCCCCCCCCCCCCC" 3GB SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[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)O)O)[C@@H](/C=C/CCCCCCCCCCCCC)O" 3GB SMILES "OpenEye OEToolkits" 1.7.2 "CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(COC1C(C(C(C(O1)CO)OC2C(C(C(C(O2)CO)OC3C(C(C(C(O3)CO)O)O)O)O)O)O)O)C(C=CCCCCCCCCCCCCC)O" # # 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 3GB "SYSTEMATIC NAME" ACDLabs 12.01 "N-[(2S,3R,4E)-1-{[alpha-D-galactopyranosyl-(1->4)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]hexacosanamide" 3GB "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "N-[(E,2S,3R)-1-[(2R,3R,4R,5S,6R)-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6R)-6-(hydroxymethyl)-5-[(2R,3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-3,4-bis(oxidanyl)oxan-2-yl]oxy-3,4-bis(oxidanyl)oxan-2-yl]oxy-3-oxidanyl-octadec-4-en-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 3GB "Create component" 2011-08-04 PDBJ 3GB "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 3GB _pdbx_chem_comp_synonyms.name Globotrihexosylceramide _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##