data_GM3 # _chem_comp.id GM3 _chem_comp.name "N-{1-[(HEXOPYRANOSYLOXY)METHYL]-2-HYDROXYNONADECYL}TETRACOSANAMIDE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C50 H99 N O8" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2005-06-23 _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 842.323 _chem_comp.one_letter_code ? _chem_comp.three_letter_code GM3 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag Y _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 2BV7 _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 GM3 OBB OBB O 0 1 N N N 2.293 -13.322 16.406 5.406 1.158 1.294 OBB GM3 1 GM3 CBA CBA C 0 1 N N R 2.858 -12.106 15.903 5.321 2.462 1.876 CBA GM3 2 GM3 CBC CBC C 0 1 N N N 4.371 -12.231 15.869 4.906 2.309 3.348 CBC GM3 3 GM3 CBD CBD C 0 1 N N N 4.798 -12.548 14.451 4.868 3.601 4.169 CBD GM3 4 GM3 CBE CBE C 0 1 N N N 5.730 -13.754 14.419 4.538 3.430 5.655 CBE GM3 5 GM3 CBF CBF C 0 1 N N N 4.969 -15.070 14.511 4.434 4.758 6.408 CBF GM3 6 GM3 CBG CBG C 0 1 N N N 5.312 -15.926 13.313 4.182 4.586 7.909 CBG GM3 7 GM3 CBH CBH C 0 1 N N N ? ? ? 4.053 5.914 8.658 CBH GM3 8 GM3 CBI CBI C 0 1 N N N ? ? ? 3.791 5.686 10.149 CBI GM3 9 GM3 CBJ CBJ C 0 1 N N N ? ? ? 3.700 7.013 10.906 CBJ GM3 10 GM3 CBK CBK C 0 1 N N N ? ? ? 3.405 6.785 12.390 CBK GM3 11 GM3 CBL CBL C 0 1 N N N ? ? ? 3.272 8.083 13.192 CBL GM3 12 GM3 CBM CBM C 0 1 N N N ? ? ? 3.060 7.919 14.700 CBM GM3 13 GM3 CBN CBN C 0 1 N N N ? ? ? 2.997 9.248 15.455 CBN GM3 14 GM3 CBO CBO C 0 1 N N N ? ? ? 2.793 9.024 16.956 CBO GM3 15 GM3 CBP CBP C 0 1 N N N ? ? ? 2.693 10.354 17.705 CBP GM3 16 GM3 CBQ CBQ C 0 1 N N N ? ? ? 2.510 10.190 19.217 CBQ GM3 17 GM3 CB1 CB1 C 0 1 N N N ? ? ? 2.488 11.487 20.029 CB1 GM3 18 GM3 CB2 CB2 C 0 1 N N N ? ? ? 2.369 11.265 21.528 CB2 GM3 19 GM3 CAY CAY C 0 1 N N S 2.417 -10.923 16.758 4.377 3.331 1.022 CAY GM3 20 GM3 CAX CAX C 0 1 N N N 0.888 -10.803 16.848 2.960 2.748 0.978 CAX GM3 21 GM3 OAD OAD O 0 1 N N N 0.322 -10.066 15.754 2.110 3.574 0.190 OAD GM3 22 GM3 CAB CAB C 0 1 N N S -1.031 -10.409 15.395 0.797 3.026 0.091 CAB GM3 23 GM3 CAO CAO C 0 1 N N R -1.367 -9.687 14.088 -0.140 3.894 -0.752 CAO GM3 24 GM3 OAP OAP O 0 1 N N N -0.291 -8.786 13.816 0.471 4.214 -1.996 OAP GM3 25 GM3 CAQ CAQ C 0 1 N N S -2.766 -9.067 14.079 -0.519 5.184 -0.027 CAQ GM3 26 GM3 OAR OAR O 0 1 N N N -3.131 -8.847 12.714 -1.577 5.827 -0.740 OAR GM3 27 GM3 CAS CAS C 0 1 N N S -3.767 -10.019 14.739 -1.010 4.880 1.390 CAS GM3 28 GM3 O1 O1 O 0 1 N N N -5.104 -9.491 14.739 -1.145 6.118 2.085 O1 GM3 29 GM3 CAT CAT C 0 1 N N R -3.390 -10.291 16.190 -0.032 3.957 2.131 CAT GM3 30 GM3 CAV CAV C 0 1 N N N -3.940 -11.631 16.682 -0.577 3.515 3.486 CAV GM3 31 GM3 OAW OAW O 0 1 N N N -4.318 -11.490 18.055 0.374 2.662 4.096 OAW GM3 32 GM3 OAU OAU O 0 1 N N N -1.977 -10.177 16.450 0.220 2.768 1.373 OAU GM3 33 GM3 NAZ NAZ N 0 1 N N N 2.946 -9.779 16.021 4.886 3.485 -0.321 NAZ GM3 34 GM3 CBR CBR C 0 1 N N N 3.735 -8.951 16.556 5.745 4.507 -0.696 CBR GM3 35 GM3 OBT OBT O 0 1 N N N 4.057 -9.088 17.823 6.170 5.386 0.050 OBT GM3 36 GM3 CBS CBS C 0 1 N N N 4.275 -7.789 15.736 6.109 4.417 -2.168 CBS GM3 37 GM3 CBU CBU C 0 1 N N N 5.540 -8.207 14.988 7.057 5.534 -2.606 CBU GM3 38 GM3 CBV CBV C 0 1 N N N 6.301 -7.006 14.431 7.428 5.466 -4.090 CBV GM3 39 GM3 CBW CBW C 0 1 N N N 7.823 -7.180 14.547 8.356 6.599 -4.536 CBW GM3 40 GM3 CBX CBX C 0 1 N N N 8.605 -6.019 13.914 8.721 6.526 -6.023 CBX GM3 41 GM3 CBY CBY C 0 1 N N N 10.111 -6.280 13.824 9.668 7.641 -6.478 CBY GM3 42 GM3 CBZ CBZ C 0 1 N N N 10.805 -5.292 12.884 9.974 7.589 -7.981 CBZ GM3 43 GM3 CCA CCA C 0 1 N N N 12.234 -5.696 12.491 10.935 8.692 -8.432 CCA GM3 44 GM3 CCB CCB C 0 1 N N N 13.119 -4.476 12.211 11.203 8.627 -9.938 CCB GM3 45 GM3 CCC CCC C 0 1 N N N 14.070 -4.670 11.026 12.183 9.700 -10.431 CCC GM3 46 GM3 CCD CCD C 0 1 N N N 14.597 -3.341 10.484 12.406 9.670 -11.945 CCD GM3 47 GM3 CCE CCE C 0 1 N N N 13.887 -2.918 9.198 13.419 10.729 -12.391 CCE GM3 48 GM3 CCF CCF C 0 1 N N N 14.512 -1.670 8.586 13.666 10.711 -13.905 CCF GM3 49 GM3 CCG CCG C 0 1 N N N 13.661 -0.428 8.827 14.689 11.760 -14.350 CCG GM3 50 GM3 CCH CCH C 0 1 N N N 13.610 0.529 7.641 14.962 11.760 -15.858 CCH GM3 51 GM3 CCI CCI C 0 1 N N N 14.675 1.617 7.715 16.009 12.796 -16.275 CCI GM3 52 GM3 CCJ CCJ C 0 1 N N N 14.221 2.875 6.976 16.288 12.814 -17.782 CCJ GM3 53 GM3 CCK CCK C 0 1 N N N 15.400 3.741 6.557 17.313 13.849 -18.262 CCK GM3 54 GM3 CCL CCL C 0 1 N N N 14.942 5.109 6.061 17.607 13.772 -19.762 CCL GM3 55 GM3 CCM CCM C 0 1 N N N 16.131 5.985 5.732 18.645 14.814 -20.184 CCM GM3 56 GM3 CCN CCN C 0 1 N N N ? ? ? 18.909 14.755 -21.689 CCN GM3 57 GM3 CCO CCO C 0 1 N N N ? ? ? 19.923 15.815 -22.120 CCO GM3 58 GM3 CCP CCP C 0 1 N N N ? ? ? 20.162 15.778 -23.621 CCP GM3 59 GM3 HBB HBB H 0 1 N N N 2.168 -13.934 15.690 5.779 1.280 0.409 HBB GM3 60 GM3 HBA HBA H 0 1 N N N 2.498 -11.927 14.879 6.329 2.888 1.826 HBA GM3 61 GM3 HBC1 1HBC H 0 0 N N N 4.830 -11.285 16.193 3.921 1.828 3.401 HBC1 GM3 62 GM3 HBC2 2HBC H 0 0 N N N 4.697 -13.033 16.547 5.582 1.591 3.831 HBC2 GM3 63 GM3 HBD1 1HBD H 0 0 N N N 3.904 -12.770 13.850 5.831 4.117 4.081 HBD1 GM3 64 GM3 HBD2 2HBD H 0 0 N N N 5.334 -11.679 14.042 4.126 4.273 3.718 HBD2 GM3 65 GM3 HBE1 1HBE H 0 0 N N N 6.291 -13.739 13.473 3.611 2.858 5.761 HBE1 GM3 66 GM3 HBE2 2HBE H 0 0 N N N 6.401 -13.688 15.288 5.330 2.822 6.111 HBE2 GM3 67 GM3 HBF1 1HBF H 0 0 N N N 5.254 -15.597 15.434 5.370 5.317 6.280 HBF1 GM3 68 GM3 HBF2 2HBF H 0 0 N N N 3.887 -14.871 14.526 3.635 5.375 5.980 HBF2 GM3 69 GM3 HBG1 1HBG H 0 0 N N N 6.350 -16.284 13.253 5.018 4.015 8.332 HBG1 GM3 70 GM3 HBG2 2HBG H 0 0 N N N 4.841 -16.913 13.196 3.278 3.983 8.064 HBG2 GM3 71 GM3 HBH1 1HBH H 0 0 N N N ? ? ? 3.232 6.505 8.237 HBH1 GM3 72 GM3 HBH2 2HBH H 0 0 N N N ? ? ? 4.973 6.498 8.532 HBH2 GM3 73 GM3 HBI1 1HBI H 0 0 N N N ? ? ? 4.596 5.075 10.574 HBI1 GM3 74 GM3 HBI2 2HBI H 0 0 N N N ? ? ? 2.857 5.126 10.276 HBI2 GM3 75 GM3 HBJ1 1HBJ H 0 0 N N N ? ? ? 4.643 7.563 10.799 HBJ1 GM3 76 GM3 HBJ2 2HBJ H 0 0 N N N ? ? ? 2.912 7.627 10.457 HBJ2 GM3 77 GM3 HBK1 1HBK H 0 0 N N N ? ? ? 2.498 6.180 12.500 HBK1 GM3 78 GM3 HBK2 2HBK H 0 0 N N N ? ? ? 4.220 6.198 12.831 HBK2 GM3 79 GM3 HBL1 1HBL H 0 0 N N N ? ? ? 2.434 8.665 12.787 HBL1 GM3 80 GM3 HBL2 2HBL H 0 0 N N N ? ? ? 4.173 8.687 13.024 HBL2 GM3 81 GM3 HBM1 1HBM H 0 0 N N N ? ? ? 2.119 7.376 14.851 HBM1 GM3 82 GM3 HBM2 2HBM H 0 0 N N N ? ? ? 3.849 7.287 15.124 HBM2 GM3 83 GM3 HBN1 1HBN H 0 0 N N N ? ? ? 3.924 9.812 15.300 HBN1 GM3 84 GM3 HBN2 2HBN H 0 0 N N N ? ? ? 2.175 9.857 15.060 HBN2 GM3 85 GM3 HBO1 1HBO H 0 0 N N N ? ? ? 1.880 8.438 17.109 HBO1 GM3 86 GM3 HBO2 2HBO H 0 0 N N N ? ? ? 3.629 8.438 17.356 HBO2 GM3 87 GM3 HBP1 1HBP H 0 0 N N N ? ? ? 1.874 10.954 17.290 HBP1 GM3 88 GM3 HBP2 2HBP H 0 0 N N N ? ? ? 3.611 10.930 17.536 HBP2 GM3 89 GM3 HBQ1 1HBQ H 0 0 N N N ? ? ? 1.575 9.647 19.405 HBQ1 GM3 90 GM3 HBQ2 2HBQ H 0 0 N N N ? ? ? 3.318 9.550 19.594 HBQ2 GM3 91 GM3 HB11 1HB1 H 0 0 N N N ? ? ? 1.631 12.086 19.697 HB11 GM3 92 GM3 HB12 2HB1 H 0 0 N N N ? ? ? 3.381 12.086 19.817 HB12 GM3 93 GM3 HB21 1HB2 H 0 0 N N N ? ? ? 1.499 10.646 21.766 HB21 GM3 94 GM3 HB22 2HB2 H 0 0 N N N ? ? ? 3.262 10.779 21.933 HB22 GM3 95 GM3 HB23 3HB2 H 0 0 N N N ? ? ? 2.253 12.224 22.042 HB23 GM3 96 GM3 HAY HAY H 0 1 N N N 2.771 -11.011 17.796 4.326 4.345 1.436 HAY GM3 97 GM3 HAX1 1HAX H 0 0 N N N 0.460 -11.816 16.842 2.520 2.676 1.978 HAX1 GM3 98 GM3 HAX2 2HAX H 0 0 N N N 0.651 -10.259 17.774 2.960 1.748 0.531 HAX2 GM3 99 GM3 HAB HAB H 0 1 N N N -1.106 -11.494 15.233 0.920 2.059 -0.407 HAB GM3 100 GM3 HAO HAO H 0 1 N N N -1.440 -10.401 13.255 -1.056 3.333 -0.974 HAO GM3 101 GM3 HAP HAP H 0 1 N N N -0.272 -8.586 12.887 1.053 3.471 -2.221 HAP GM3 102 GM3 HAQ HAQ H 0 1 N N N -2.772 -8.121 14.640 0.319 5.891 -0.014 HAQ GM3 103 GM3 HAR HAR H 0 1 N N N -4.077 -8.798 12.643 -1.588 6.747 -0.439 HAR GM3 104 GM3 HAS HAS H 0 1 N N N -3.734 -10.944 14.144 -2.005 4.421 1.342 HAS GM3 105 GM3 H1 H1 H 0 1 N N N -5.399 -9.375 15.635 -1.556 6.739 1.465 H1 GM3 106 GM3 HAT HAT H 0 1 N N N -3.873 -9.492 16.772 0.915 4.477 2.318 HAT GM3 107 GM3 HAV1 1HAV H 0 0 N N N -4.816 -11.917 16.082 -1.513 2.973 3.351 HAV1 GM3 108 GM3 HAV2 2HAV H 0 0 N N N -3.173 -12.413 16.581 -0.743 4.384 4.121 HAV2 GM3 109 GM3 HAW HAW H 0 1 N N N -3.538 -11.459 18.597 -0.102 1.868 4.393 HAW GM3 110 GM3 HAZ HAZ H 0 1 N N N 2.676 -9.648 15.067 4.600 2.811 -1.026 HAZ GM3 111 GM3 HBS1 1HBS H 0 0 N N N 3.512 -7.476 15.008 5.178 4.456 -2.743 HBS1 GM3 112 GM3 HBS2 2HBS H 0 0 N N N 4.519 -6.957 16.413 6.577 3.441 -2.344 HBS2 GM3 113 GM3 HBU1 1HBU H 0 0 N N N 6.198 -8.747 15.685 7.982 5.468 -2.020 HBU1 GM3 114 GM3 HBU2 2HBU H 0 0 N N N 5.240 -8.842 14.142 6.614 6.511 -2.376 HBU2 GM3 115 GM3 HBV1 1HBV H 0 0 N N N 6.042 -6.889 13.369 7.921 4.503 -4.268 HBV1 GM3 116 GM3 HBV2 2HBV H 0 0 N N N 6.015 -6.121 15.018 6.514 5.470 -4.696 HBV2 GM3 117 GM3 HBW1 1HBW H 0 0 N N N 8.086 -7.234 15.614 7.868 7.565 -4.365 HBW1 GM3 118 GM3 HBW2 2HBW H 0 0 N N N 8.095 -8.099 14.007 9.269 6.593 -3.929 HBW2 GM3 119 GM3 HBX1 1HBX H 0 0 N N N 8.222 -5.862 12.895 7.793 6.589 -6.606 HBX1 GM3 120 GM3 HBX2 2HBX H 0 0 N N N 8.463 -5.139 14.558 9.158 5.544 -6.230 HBX2 GM3 121 GM3 HBY1 1HBY H 0 0 N N N 10.547 -6.177 14.828 10.610 7.596 -5.920 HBY1 GM3 122 GM3 HBY2 2HBY H 0 0 N N N 10.260 -7.294 13.425 9.209 8.611 -6.254 HBY2 GM3 123 GM3 HBZ1 1HBZ H 0 0 N N N 10.207 -5.223 11.963 9.029 7.694 -8.529 HBZ1 GM3 124 GM3 HBZ2 2HBZ H 0 0 N N N 10.881 -4.337 13.424 10.383 6.605 -8.240 HBZ2 GM3 125 GM3 HCA1 1HCA H 0 0 N N N 12.677 -6.269 13.318 11.882 8.589 -7.894 HCA1 GM3 126 GM3 HCA2 2HCA H 0 0 N N N 12.178 -6.296 11.570 10.515 9.671 -8.173 HCA2 GM3 127 GM3 HCB1 1HCB H 0 0 N N N 12.464 -3.621 11.988 10.259 8.748 -10.483 HCB1 GM3 128 GM3 HCB2 2HCB H 0 0 N N N 13.740 -4.312 13.104 11.593 7.635 -10.196 HCB2 GM3 129 GM3 HCC1 1HCC H 0 0 N N N 14.925 -5.276 11.359 13.145 9.575 -9.918 HCC1 GM3 130 GM3 HCC2 2HCC H 0 0 N N N 13.510 -5.167 10.220 11.793 10.682 -10.138 HCC2 GM3 131 GM3 HCD1 1HCD H 0 0 N N N 14.435 -2.564 11.245 11.454 9.835 -12.462 HCD1 GM3 132 GM3 HCD2 2HCD H 0 0 N N N 15.665 -3.469 10.255 12.767 8.678 -12.233 HCD2 GM3 133 GM3 HCE1 1HCE H 0 0 N N N 13.958 -3.740 8.470 13.041 11.720 -12.112 HCE1 GM3 134 GM3 HCE2 2HCE H 0 0 N N N 12.840 -2.689 9.445 14.368 10.590 -11.860 HCE2 GM3 135 GM3 HCF1 1HCF H 0 0 N N N 15.501 -1.512 9.042 12.714 10.907 -14.414 HCF1 GM3 136 GM3 HCF2 2HCF H 0 0 N N N 14.589 -1.825 7.500 13.987 9.708 -14.204 HCF2 GM3 137 GM3 HCG1 1HCG H 0 0 N N N 12.634 -0.757 9.043 14.323 12.755 -14.068 HCG1 GM3 138 GM3 HCG2 2HCG H 0 0 N N N 14.123 0.120 9.662 15.640 11.616 -13.825 HCG2 GM3 139 GM3 HCH1 1HCH H 0 0 N N N 13.770 -0.051 6.720 14.011 11.967 -16.359 HCH1 GM3 140 GM3 HCH2 2HCH H 0 0 N N N 12.627 1.023 7.653 15.280 10.761 -16.181 HCH2 GM3 141 GM3 HCI1 1HCI H 0 0 N N N 14.858 1.868 8.770 16.955 12.577 -15.765 HCI1 GM3 142 GM3 HCI2 2HCI H 0 0 N N N 15.595 1.243 7.241 15.707 13.795 -15.941 HCI2 GM3 143 GM3 HCJ1 1HCJ H 0 0 N N N 13.667 2.574 6.075 15.346 12.982 -18.319 HCJ1 GM3 144 GM3 HCJ2 2HCJ H 0 0 N N N 13.588 3.463 7.657 16.637 11.816 -18.077 HCJ2 GM3 145 GM3 HCK1 1HCK H 0 0 N N N 16.062 3.882 7.424 16.925 14.847 -18.022 HCK1 GM3 146 GM3 HCK2 2HCK H 0 0 N N N 15.927 3.234 5.735 18.246 13.742 -17.696 HCK2 GM3 147 GM3 HCL1 1HCL H 0 0 N N N 14.332 4.977 5.155 17.984 12.775 -20.018 HCL1 GM3 148 GM3 HCL2 2HCL H 0 0 N N N 14.353 5.594 6.854 16.680 13.926 -20.328 HCL2 GM3 149 GM3 HCM1 1HCM H 0 0 N N N 16.763 6.842 6.009 19.581 14.641 -19.640 HCM1 GM3 150 GM3 HCM2 2HCM H 0 0 N N N 17.213 6.113 5.581 18.292 15.816 -19.910 HCM2 GM3 151 GM3 HCN1 1HCN H 0 0 N N N ? ? ? 19.284 13.759 -21.957 HCN1 GM3 152 GM3 HCN2 2HCN H 0 0 N N N ? ? ? 17.969 14.902 -22.234 HCN2 GM3 153 GM3 HCO1 1HCO H 0 0 N N N ? ? ? 20.875 15.653 -21.601 HCO1 GM3 154 GM3 HCO2 2HCO H 0 0 N N N ? ? ? 19.564 16.811 -21.836 HCO2 GM3 155 GM3 HCP1 1HCP H 0 0 N N N ? ? ? 20.888 16.545 -23.909 HCP1 GM3 156 GM3 HCP2 2HCP H 0 0 N N N ? ? ? 20.556 14.805 -23.931 HCP2 GM3 157 GM3 HCP3 3HCP H 0 0 N N N ? ? ? 19.234 15.964 -24.171 HCP3 GM3 158 # 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 GM3 OBB CBA SING N N 1 GM3 OBB HBB SING N N 2 GM3 CBA CBC SING N N 3 GM3 CBA CAY SING N N 4 GM3 CBA HBA SING N N 5 GM3 CBC CBD SING N N 6 GM3 CBC HBC1 SING N N 7 GM3 CBC HBC2 SING N N 8 GM3 CBD CBE SING N N 9 GM3 CBD HBD1 SING N N 10 GM3 CBD HBD2 SING N N 11 GM3 CBE CBF SING N N 12 GM3 CBE HBE1 SING N N 13 GM3 CBE HBE2 SING N N 14 GM3 CBF CBG SING N N 15 GM3 CBF HBF1 SING N N 16 GM3 CBF HBF2 SING N N 17 GM3 CBG CBH SING N N 18 GM3 CBG HBG1 SING N N 19 GM3 CBG HBG2 SING N N 20 GM3 CBH CBI SING N N 21 GM3 CBH HBH1 SING N N 22 GM3 CBH HBH2 SING N N 23 GM3 CBI CBJ SING N N 24 GM3 CBI HBI1 SING N N 25 GM3 CBI HBI2 SING N N 26 GM3 CBJ CBK SING N N 27 GM3 CBJ HBJ1 SING N N 28 GM3 CBJ HBJ2 SING N N 29 GM3 CBK CBL SING N N 30 GM3 CBK HBK1 SING N N 31 GM3 CBK HBK2 SING N N 32 GM3 CBL CBM SING N N 33 GM3 CBL HBL1 SING N N 34 GM3 CBL HBL2 SING N N 35 GM3 CBM CBN SING N N 36 GM3 CBM HBM1 SING N N 37 GM3 CBM HBM2 SING N N 38 GM3 CBN CBO SING N N 39 GM3 CBN HBN1 SING N N 40 GM3 CBN HBN2 SING N N 41 GM3 CBO CBP SING N N 42 GM3 CBO HBO1 SING N N 43 GM3 CBO HBO2 SING N N 44 GM3 CBP CBQ SING N N 45 GM3 CBP HBP1 SING N N 46 GM3 CBP HBP2 SING N N 47 GM3 CBQ CB1 SING N N 48 GM3 CBQ HBQ1 SING N N 49 GM3 CBQ HBQ2 SING N N 50 GM3 CB1 CB2 SING N N 51 GM3 CB1 HB11 SING N N 52 GM3 CB1 HB12 SING N N 53 GM3 CB2 HB21 SING N N 54 GM3 CB2 HB22 SING N N 55 GM3 CB2 HB23 SING N N 56 GM3 CAY CAX SING N N 57 GM3 CAY NAZ SING N N 58 GM3 CAY HAY SING N N 59 GM3 CAX OAD SING N N 60 GM3 CAX HAX1 SING N N 61 GM3 CAX HAX2 SING N N 62 GM3 OAD CAB SING N N 63 GM3 CAB CAO SING N N 64 GM3 CAB OAU SING N N 65 GM3 CAB HAB SING N N 66 GM3 CAO OAP SING N N 67 GM3 CAO CAQ SING N N 68 GM3 CAO HAO SING N N 69 GM3 OAP HAP SING N N 70 GM3 CAQ OAR SING N N 71 GM3 CAQ CAS SING N N 72 GM3 CAQ HAQ SING N N 73 GM3 OAR HAR SING N N 74 GM3 CAS O1 SING N N 75 GM3 CAS CAT SING N N 76 GM3 CAS HAS SING N N 77 GM3 O1 H1 SING N N 78 GM3 CAT CAV SING N N 79 GM3 CAT OAU SING N N 80 GM3 CAT HAT SING N N 81 GM3 CAV OAW SING N N 82 GM3 CAV HAV1 SING N N 83 GM3 CAV HAV2 SING N N 84 GM3 OAW HAW SING N N 85 GM3 NAZ CBR SING N N 86 GM3 NAZ HAZ SING N N 87 GM3 CBR OBT DOUB N N 88 GM3 CBR CBS SING N N 89 GM3 CBS CBU SING N N 90 GM3 CBS HBS1 SING N N 91 GM3 CBS HBS2 SING N N 92 GM3 CBU CBV SING N N 93 GM3 CBU HBU1 SING N N 94 GM3 CBU HBU2 SING N N 95 GM3 CBV CBW SING N N 96 GM3 CBV HBV1 SING N N 97 GM3 CBV HBV2 SING N N 98 GM3 CBW CBX SING N N 99 GM3 CBW HBW1 SING N N 100 GM3 CBW HBW2 SING N N 101 GM3 CBX CBY SING N N 102 GM3 CBX HBX1 SING N N 103 GM3 CBX HBX2 SING N N 104 GM3 CBY CBZ SING N N 105 GM3 CBY HBY1 SING N N 106 GM3 CBY HBY2 SING N N 107 GM3 CBZ CCA SING N N 108 GM3 CBZ HBZ1 SING N N 109 GM3 CBZ HBZ2 SING N N 110 GM3 CCA CCB SING N N 111 GM3 CCA HCA1 SING N N 112 GM3 CCA HCA2 SING N N 113 GM3 CCB CCC SING N N 114 GM3 CCB HCB1 SING N N 115 GM3 CCB HCB2 SING N N 116 GM3 CCC CCD SING N N 117 GM3 CCC HCC1 SING N N 118 GM3 CCC HCC2 SING N N 119 GM3 CCD CCE SING N N 120 GM3 CCD HCD1 SING N N 121 GM3 CCD HCD2 SING N N 122 GM3 CCE CCF SING N N 123 GM3 CCE HCE1 SING N N 124 GM3 CCE HCE2 SING N N 125 GM3 CCF CCG SING N N 126 GM3 CCF HCF1 SING N N 127 GM3 CCF HCF2 SING N N 128 GM3 CCG CCH SING N N 129 GM3 CCG HCG1 SING N N 130 GM3 CCG HCG2 SING N N 131 GM3 CCH CCI SING N N 132 GM3 CCH HCH1 SING N N 133 GM3 CCH HCH2 SING N N 134 GM3 CCI CCJ SING N N 135 GM3 CCI HCI1 SING N N 136 GM3 CCI HCI2 SING N N 137 GM3 CCJ CCK SING N N 138 GM3 CCJ HCJ1 SING N N 139 GM3 CCJ HCJ2 SING N N 140 GM3 CCK CCL SING N N 141 GM3 CCK HCK1 SING N N 142 GM3 CCK HCK2 SING N N 143 GM3 CCL CCM SING N N 144 GM3 CCL HCL1 SING N N 145 GM3 CCL HCL2 SING N N 146 GM3 CCM CCN SING N N 147 GM3 CCM HCM1 SING N N 148 GM3 CCM HCM2 SING N N 149 GM3 CCN CCO SING N N 150 GM3 CCN HCN1 SING N N 151 GM3 CCN HCN2 SING N N 152 GM3 CCO CCP SING N N 153 GM3 CCO HCO1 SING N N 154 GM3 CCO HCO2 SING N N 155 GM3 CCP HCP1 SING N N 156 GM3 CCP HCP2 SING N N 157 GM3 CCP HCP3 SING N N 158 # 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 GM3 SMILES ACDLabs 10.04 "O=C(NC(COC1OC(C(O)C(O)C1O)CO)C(O)CCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCCCCCCCC" GM3 SMILES_CANONICAL CACTVS 3.341 "CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCCCC" GM3 SMILES CACTVS 3.341 "CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[CH](CO[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1O)[CH](O)CCCCCCCCCCCCCCCCC" GM3 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)[C@@H](CCCCCCCCCCCCCCCCC)O" GM3 SMILES "OpenEye OEToolkits" 1.5.0 "CCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(COC1C(C(C(C(O1)CO)O)O)O)C(CCCCCCCCCCCCCCCCC)O" GM3 InChI InChI 1.03 ;InChI=1S/C50H99NO8/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-38-40-46(54)51-43(42-58-50-49(57)48(56)47(55)45(41-52)59-50)44(53)39-37-35-33-31-29-27-25-18-16-14-12-10-8-6-4-2/h43-45,47-50,52-53,55-57H,3-42H2,1-2H3,(H,51,54)/t43-,44+,45+,47+,48-,49+,50-/m0/s1 ; GM3 InChIKey InChI 1.03 OOIZAFBOLVYGJT-HDTBOXPDSA-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 GM3 "SYSTEMATIC NAME" ACDLabs 10.04 "N-{(1S,2R)-1-[(alpha-D-glucopyranosyloxy)methyl]-2-hydroxynonadecyl}tetracosanamide" GM3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "N-[(2S,3R)-3-hydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-icosan-2-yl]tetracosanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site GM3 "Create component" 2005-06-23 EBI GM3 "Modify descriptor" 2011-06-04 RCSB #