data_09N # _chem_comp.id 09N _chem_comp.name "(11Z,14Z)-N-[(2S,3S,4R)-1-(alpha-D-galactopyranosyloxy)-3,4-dihydroxyoctadecan-2-yl]icosa-11,14-dienamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C44 H83 N O9" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms C20:2-alpha-galactosylceramide _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-11-04 _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 770.131 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 09N _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 3UBX _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 09N CAR CAR C 0 1 N N N -46.824 -75.730 45.309 15.557 -10.605 0.587 CAR 09N 1 09N CAQ CAQ C 0 1 N N N -47.518 -74.766 44.338 15.240 -9.132 0.853 CAQ 09N 2 09N CAP CAP C 0 1 N N N -48.856 -75.323 43.842 13.838 -8.810 0.332 CAP 09N 3 09N CAO CAO C 0 1 N N N -48.869 -75.416 42.315 13.521 -7.337 0.598 CAO 09N 4 09N CAN CAN C 0 1 N N N -50.210 -74.954 41.740 12.119 -7.015 0.077 CAN 09N 5 09N CAM CAM C 0 1 N N N -51.047 -76.142 41.252 11.802 -5.542 0.343 CAM 09N 6 09N CAL CAL C 0 1 N N N -51.068 -76.216 39.722 10.400 -5.220 -0.178 CAL 09N 7 09N CAK CAK C 0 1 N N N -52.353 -76.869 39.200 10.083 -3.747 0.088 CAK 09N 8 09N CAJ CAJ C 0 1 N N N -52.234 -78.396 39.143 8.681 -3.425 -0.433 CAJ 09N 9 09N CAI CAI C 0 1 N N N -51.872 -78.886 37.738 8.364 -1.952 -0.167 CAI 09N 10 09N CAH CAH C 0 1 N N N -52.259 -80.357 37.555 6.962 -1.630 -0.688 CAH 09N 11 09N CAG CAG C 0 1 N N N -51.385 -81.056 36.507 6.645 -0.157 -0.422 CAG 09N 12 09N CAF CAF C 0 1 N N N -50.056 -81.549 37.104 5.243 0.165 -0.943 CAF 09N 13 09N CAE CAE C 0 1 N N N -49.471 -82.721 36.310 4.925 1.638 -0.677 CAE 09N 14 09N CAD CAD C 0 1 N N R -48.760 -82.267 35.021 3.524 1.960 -1.198 CAD 09N 15 09N OAX OAX O 0 1 N N N -47.990 -81.096 35.282 2.556 1.223 -0.449 OAX 09N 16 09N CAC CAC C 0 1 N N S -47.820 -83.337 34.427 3.254 3.458 -1.045 CAC 09N 17 09N OAV OAV O 0 1 N N N -46.847 -83.719 35.402 4.223 4.195 -1.795 OAV 09N 18 09N CAB CAB C 0 1 N N S -48.545 -84.592 33.910 1.853 3.781 -1.567 CAB 09N 19 09N CAA CAA C 0 1 N N N -47.571 -85.502 33.157 1.635 5.295 -1.544 CAA 09N 20 09N O1 O1 O 0 1 N N N -47.087 -84.826 31.996 1.848 5.786 -0.219 O1 09N 21 09N C1 C1 C 0 1 N N S -46.358 -85.717 31.131 1.670 7.198 -0.087 C1 09N 22 09N O5 O5 O 0 1 N N N -47.224 -86.679 30.443 0.284 7.518 -0.227 O5 09N 23 09N C5 C5 C 0 1 N N R -48.162 -86.122 29.480 -0.563 6.874 0.726 C5 09N 24 09N C6 C6 C 0 1 N N N -48.913 -87.280 28.817 -2.019 7.266 0.463 C6 09N 25 09N O6 O6 O 0 1 N N N -50.311 -87.153 29.075 -2.426 6.758 -0.809 O6 09N 26 09N C4 C4 C 0 1 N N R -47.441 -85.256 28.435 -0.164 7.311 2.138 C4 09N 27 09N O4 O4 O 0 1 N N N -46.659 -86.082 27.562 -0.355 8.720 2.274 O4 09N 28 09N C3 C3 C 0 1 N N S -46.544 -84.219 29.123 1.311 6.969 2.373 C3 09N 29 09N O3 O3 O 0 1 N N N -45.794 -83.494 28.156 1.712 7.439 3.661 O3 09N 30 09N C2 C2 C 0 1 N N R -45.579 -84.889 30.100 2.159 7.648 1.293 C2 09N 31 09N O2 O2 O 0 1 N N N -44.788 -83.893 30.749 3.529 7.277 1.458 O2 09N 32 09N NAS NAS N 0 1 N N N -49.686 -84.216 33.053 0.854 3.131 -0.715 NAS 09N 33 09N CAT CAT C 0 1 N N N -50.704 -85.030 32.777 -0.364 2.834 -1.211 CAT 09N 34 09N OAW OAW O 0 1 N N N -50.785 -86.197 33.160 -0.632 3.104 -2.362 OAW 09N 35 09N CAU CAU C 0 1 N N N -51.797 -84.415 31.897 -1.392 2.165 -0.335 CAU 09N 36 09N CAY CAY C 0 1 N N N -53.202 -84.743 32.419 -2.676 1.941 -1.135 CAY 09N 37 09N CAZ CAZ C 0 1 N N N -53.696 -83.694 33.415 -3.720 1.263 -0.246 CAZ 09N 38 09N CBA CBA C 0 1 N N N -55.152 -83.960 33.815 -5.004 1.039 -1.046 CBA 09N 39 09N CBB CBB C 0 1 N N N -55.531 -83.192 35.089 -6.048 0.360 -0.157 CBB 09N 40 09N CBC CBC C 0 1 N N N -57.051 -83.111 35.288 -7.332 0.136 -0.957 CBC 09N 41 09N CBD CBD C 0 1 N N N -57.543 -84.137 36.315 -8.376 -0.543 -0.068 CBD 09N 42 09N CBE CBE C 0 1 N N N -58.530 -83.516 37.316 -9.660 -0.767 -0.868 CBE 09N 43 09N CBF CBF C 0 1 N N N -58.438 -84.215 38.683 -10.704 -1.445 0.021 CBF 09N 44 09N CBG CBG C 0 1 N N N -59.675 -84.699 39.119 -11.969 -1.666 -0.767 CBG 09N 45 09N CBJ CBJ C 0 1 N N N -60.002 -86.062 39.170 -12.511 -2.858 -0.817 CBJ 09N 46 09N CBH CBH C 0 1 N N N -59.152 -87.091 38.752 -11.973 -3.966 0.051 CBH 09N 47 09N CBI CBI C 0 1 N N N -59.570 -88.330 39.257 -13.100 -4.571 0.849 CBI 09N 48 09N CBP CBP C 0 1 N N N -60.538 -89.166 38.673 -13.307 -5.864 0.813 CBP 09N 49 09N CBK CBK C 0 1 N N N -61.245 -88.860 37.508 -12.319 -6.767 0.119 CBK 09N 50 09N CBL CBL C 0 1 N N N -61.872 -90.106 36.869 -11.883 -7.877 1.078 CBL 09N 51 09N CBM CBM C 0 1 N N N -63.203 -89.764 36.182 -10.880 -8.793 0.374 CBM 09N 52 09N CBN CBN C 0 1 N N N -63.330 -90.412 34.796 -10.443 -9.903 1.332 CBN 09N 53 09N CBO CBO C 0 1 N N N -63.590 -89.365 33.699 -9.440 -10.819 0.629 CBO 09N 54 09N H1 H1 H 0 1 N N N -45.870 -75.294 45.640 14.827 -11.232 1.097 H1 09N 55 09N H2 H2 H 0 1 N N N -47.472 -75.901 46.182 15.515 -10.797 -0.485 H2 09N 56 09N H3 H3 H 0 1 N N N -46.633 -76.687 44.801 16.556 -10.835 0.958 H3 09N 57 09N H4 H4 H 0 1 N N N -46.860 -74.604 43.471 15.282 -8.940 1.925 H4 09N 58 09N H5 H5 H 0 1 N N N -47.703 -73.814 44.858 15.971 -8.505 0.343 H5 09N 59 09N H6 H6 H 0 1 N N N -49.667 -74.655 44.168 13.796 -9.002 -0.740 H6 09N 60 09N H7 H7 H 0 1 N N N -49.006 -76.327 44.265 13.108 -9.437 0.842 H7 09N 61 09N H8 H8 H 0 1 N N N -48.698 -76.462 42.021 13.563 -7.145 1.670 H8 09N 62 09N H9 H9 H 0 1 N N N -48.070 -74.775 41.913 14.252 -6.710 0.087 H9 09N 63 09N H10 H10 H 0 1 N N N -50.020 -74.281 40.891 12.077 -7.207 -0.995 H10 09N 64 09N H11 H11 H 0 1 N N N -50.769 -74.424 42.525 11.388 -7.642 0.587 H11 09N 65 09N H12 H12 H 0 1 N N N -52.078 -76.025 41.617 11.844 -5.350 1.415 H12 09N 66 09N H13 H13 H 0 1 N N N -50.610 -77.071 41.647 12.533 -4.915 -0.168 H13 09N 67 09N H14 H14 H 0 1 N N N -50.208 -76.813 39.386 10.358 -5.412 -1.250 H14 09N 68 09N H15 H15 H 0 1 N N N -51.003 -75.195 39.319 9.669 -5.847 0.332 H15 09N 69 09N H16 H16 H 0 1 N N N -52.553 -76.493 38.186 10.125 -3.555 1.160 H16 09N 70 09N H17 H17 H 0 1 N N N -53.181 -76.605 39.874 10.814 -3.120 -0.423 H17 09N 71 09N H18 H18 H 0 1 N N N -53.200 -78.836 39.432 8.639 -3.618 -1.505 H18 09N 72 09N H19 H19 H 0 1 N N N -51.446 -78.715 39.842 7.950 -4.052 0.077 H19 09N 73 09N H20 H20 H 0 1 N N N -50.787 -78.780 37.591 8.406 -1.760 0.905 H20 09N 74 09N H21 H21 H 0 1 N N N -52.412 -78.279 36.997 9.094 -1.325 -0.678 H21 09N 75 09N H22 H22 H 0 1 N N N -53.308 -80.406 37.227 6.920 -1.822 -1.760 H22 09N 76 09N H23 H23 H 0 1 N N N -52.135 -80.875 38.517 6.231 -2.257 -0.178 H23 09N 77 09N H24 H24 H 0 1 N N N -51.165 -80.342 35.700 6.687 0.035 0.650 H24 09N 78 09N H25 H25 H 0 1 N N N -51.935 -81.922 36.111 7.375 0.470 -0.933 H25 09N 79 09N H26 H26 H 0 1 N N N -50.236 -81.879 38.138 5.201 -0.027 -2.015 H26 09N 80 09N H27 H27 H 0 1 N N N -49.334 -80.719 37.089 4.512 -0.462 -0.433 H27 09N 81 09N H28 H28 H 0 1 N N N -50.292 -83.399 36.034 4.968 1.831 0.395 H28 09N 82 09N H29 H29 H 0 1 N N N -48.740 -83.241 36.946 5.656 2.265 -1.188 H29 09N 83 09N H30 H30 H 0 1 N N N -49.556 -82.074 34.286 3.455 1.684 -2.251 H30 09N 84 09N H31 H31 H 0 1 N N N -48.551 -80.423 35.649 2.560 1.419 0.498 H31 09N 85 09N H32 H32 H 0 1 N N N -47.342 -82.871 33.553 3.323 3.734 0.007 H32 09N 86 09N H33 H33 H 0 1 N N N -46.398 -82.945 35.722 4.271 3.946 -2.728 H33 09N 87 09N H34 H34 H 0 1 N N N -48.937 -85.150 34.773 1.752 3.415 -2.589 H34 09N 88 09N H35 H35 H 0 1 N N N -48.090 -86.424 32.855 2.338 5.773 -2.226 H35 09N 89 09N H36 H36 H 0 1 N N N -46.725 -85.755 33.813 0.616 5.521 -1.855 H36 09N 90 09N H37 H37 H 0 1 N N N -45.671 -86.302 31.761 2.241 7.711 -0.860 H37 09N 91 09N H38 H38 H 0 1 N N N -48.876 -85.463 29.997 -0.456 5.793 0.637 H38 09N 92 09N H39 H39 H 0 1 N N N -48.550 -88.234 29.227 -2.655 6.847 1.243 H39 09N 93 09N H40 H40 H 0 1 N N N -48.737 -87.256 27.731 -2.108 8.353 0.466 H40 09N 94 09N H41 H41 H 0 1 N N N -50.776 -87.872 28.663 -3.341 6.969 -1.042 H41 09N 95 09N H42 H42 H 0 1 N N N -48.198 -84.725 27.840 -0.780 6.787 2.870 H42 09N 96 09N H43 H43 H 0 1 N N N -47.222 -86.721 27.141 -0.116 9.068 3.145 H43 09N 97 09N H44 H44 H 0 1 N N N -47.197 -83.531 29.679 1.447 5.889 2.318 H44 09N 98 09N H45 H45 H 0 1 N N N -45.244 -82.856 28.595 2.636 7.256 3.876 H45 09N 99 09N H46 H46 H 0 1 N N N -44.913 -85.567 29.546 2.061 8.730 1.380 H46 09N 100 09N H47 H47 H 0 1 N N N -44.188 -84.310 31.356 4.124 7.672 0.806 H47 09N 101 09N H48 H48 H 0 1 N N N -49.696 -83.298 32.657 1.068 2.914 0.206 H48 09N 102 09N H49 H49 H 0 1 N N N -51.697 -84.817 30.878 -1.007 1.206 0.010 H49 09N 103 09N H50 H50 H 0 1 N N N -51.670 -83.322 31.889 -1.605 2.801 0.525 H50 09N 104 09N H51 H51 H 0 1 N N N -53.897 -84.775 31.567 -3.062 2.901 -1.480 H51 09N 105 09N H52 H52 H 0 1 N N N -53.172 -85.721 32.922 -2.463 1.306 -1.995 H52 09N 106 09N H53 H53 H 0 1 N N N -53.065 -83.731 34.315 -3.335 0.303 0.099 H53 09N 107 09N H54 H54 H 0 1 N N N -53.629 -82.699 32.950 -3.934 1.898 0.613 H54 09N 108 09N H55 H55 H 0 1 N N N -55.810 -83.636 32.996 -5.390 1.998 -1.391 H55 09N 109 09N H56 H56 H 0 1 N N N -55.279 -85.037 33.998 -4.791 0.403 -1.906 H56 09N 110 09N H57 H57 H 0 1 N N N -55.092 -83.710 35.954 -5.663 -0.600 0.188 H57 09N 111 09N H58 H58 H 0 1 N N N -55.133 -82.169 35.013 -6.261 0.996 0.702 H58 09N 112 09N H59 H59 H 0 1 N N N -57.307 -82.103 35.645 -7.718 1.096 -1.302 H59 09N 113 09N H60 H60 H 0 1 N N N -57.545 -83.310 34.325 -7.119 -0.500 -1.817 H60 09N 114 09N H61 H61 H 0 1 N N N -58.050 -84.955 35.781 -7.991 -1.502 0.277 H61 09N 115 09N H62 H62 H 0 1 N N N -56.676 -84.524 36.870 -8.590 0.093 0.792 H62 09N 116 09N H63 H63 H 0 1 N N N -58.289 -82.450 37.442 -10.046 0.193 -1.213 H63 09N 117 09N H64 H64 H 0 1 N N N -59.553 -83.626 36.926 -9.447 -1.402 -1.728 H64 09N 118 09N H65 H65 H 0 1 N N N -57.743 -85.063 38.595 -10.319 -2.405 0.366 H65 09N 119 09N H66 H66 H 0 1 N N N -58.067 -83.489 39.422 -10.918 -0.810 0.881 H66 09N 120 09N H67 H67 H 0 1 N N N -60.420 -83.984 39.434 -12.429 -0.841 -1.291 H67 09N 121 09N H68 H68 H 0 1 N N N -60.973 -86.334 39.557 -13.342 -3.046 -1.480 H68 09N 122 09N H69 H69 H 0 1 N N N -59.158 -87.134 37.653 -11.520 -4.733 -0.578 H69 09N 123 09N H70 H70 H 0 1 N N N -58.135 -86.883 39.115 -11.222 -3.564 0.731 H70 09N 124 09N H71 H71 H 0 1 N N N -59.109 -88.671 40.172 -13.736 -3.939 1.449 H71 09N 125 09N H72 H72 H 0 1 N N N -60.749 -90.108 39.158 -14.186 -6.284 1.280 H72 09N 126 09N H73 H73 H 0 1 N N N -60.551 -88.407 36.785 -12.786 -7.209 -0.760 H73 09N 127 09N H74 H74 H 0 1 N N N -62.049 -88.153 37.761 -11.448 -6.186 -0.185 H74 09N 128 09N H75 H75 H 0 1 N N N -62.057 -90.855 37.653 -11.416 -7.435 1.958 H75 09N 129 09N H76 H76 H 0 1 N N N -61.177 -90.511 36.119 -12.754 -8.457 1.382 H76 09N 130 09N H77 H77 H 0 1 N N N -63.264 -88.672 36.064 -11.347 -9.236 -0.506 H77 09N 131 09N H78 H78 H 0 1 N N N -64.026 -90.128 36.814 -10.009 -8.213 0.070 H78 09N 132 09N H79 H79 H 0 1 N N N -64.171 -91.121 34.814 -9.976 -9.461 2.212 H79 09N 133 09N H80 H80 H 0 1 N N N -62.393 -90.939 34.566 -11.314 -10.484 1.637 H80 09N 134 09N H81 H81 H 0 1 N N N -63.675 -89.868 32.724 -9.908 -11.262 -0.251 H81 09N 135 09N H82 H82 H 0 1 N N N -64.526 -88.830 33.918 -8.569 -10.239 0.325 H82 09N 136 09N H83 H83 H 0 1 N N N -62.756 -88.649 33.671 -9.130 -11.610 1.312 H83 09N 137 # # 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 09N O4 C4 SING N N 1 09N O3 C3 SING N N 2 09N C4 C3 SING N N 3 09N C4 C5 SING N N 4 09N C6 O6 SING N N 5 09N C6 C5 SING N N 6 09N C3 C2 SING N N 7 09N C5 O5 SING N N 8 09N C2 O2 SING N N 9 09N C2 C1 SING N N 10 09N O5 C1 SING N N 11 09N C1 O1 SING N N 12 09N CAU CAY SING N N 13 09N CAU CAT SING N N 14 09N O1 CAA SING N N 15 09N CAY CAZ SING N N 16 09N CAT NAS SING N N 17 09N CAT OAW DOUB N N 18 09N NAS CAB SING N N 19 09N CAA CAB SING N N 20 09N CAZ CBA SING N N 21 09N CBO CBN SING N N 22 09N CBA CBB SING N N 23 09N CAB CAC SING N N 24 09N CAC CAD SING N N 25 09N CAC OAV SING N N 26 09N CBN CBM SING N N 27 09N CAD OAX SING N N 28 09N CAD CAE SING N N 29 09N CBB CBC SING N N 30 09N CBC CBD SING N N 31 09N CBM CBL SING N N 32 09N CAE CAF SING N N 33 09N CBD CBE SING N N 34 09N CAG CAF SING N N 35 09N CAG CAH SING N N 36 09N CBL CBK SING N N 37 09N CBE CBF SING N N 38 09N CBK CBP SING N N 39 09N CAH CAI SING N N 40 09N CAI CAJ SING N N 41 09N CBP CBI DOUB N Z 42 09N CBF CBG SING N N 43 09N CBH CBJ SING N N 44 09N CBH CBI SING N N 45 09N CBG CBJ DOUB N Z 46 09N CAJ CAK SING N N 47 09N CAK CAL SING N N 48 09N CAL CAM SING N N 49 09N CAM CAN SING N N 50 09N CAN CAO SING N N 51 09N CAO CAP SING N N 52 09N CAP CAQ SING N N 53 09N CAQ CAR SING N N 54 09N CAR H1 SING N N 55 09N CAR H2 SING N N 56 09N CAR H3 SING N N 57 09N CAQ H4 SING N N 58 09N CAQ H5 SING N N 59 09N CAP H6 SING N N 60 09N CAP H7 SING N N 61 09N CAO H8 SING N N 62 09N CAO H9 SING N N 63 09N CAN H10 SING N N 64 09N CAN H11 SING N N 65 09N CAM H12 SING N N 66 09N CAM H13 SING N N 67 09N CAL H14 SING N N 68 09N CAL H15 SING N N 69 09N CAK H16 SING N N 70 09N CAK H17 SING N N 71 09N CAJ H18 SING N N 72 09N CAJ H19 SING N N 73 09N CAI H20 SING N N 74 09N CAI H21 SING N N 75 09N CAH H22 SING N N 76 09N CAH H23 SING N N 77 09N CAG H24 SING N N 78 09N CAG H25 SING N N 79 09N CAF H26 SING N N 80 09N CAF H27 SING N N 81 09N CAE H28 SING N N 82 09N CAE H29 SING N N 83 09N CAD H30 SING N N 84 09N OAX H31 SING N N 85 09N CAC H32 SING N N 86 09N OAV H33 SING N N 87 09N CAB H34 SING N N 88 09N CAA H35 SING N N 89 09N CAA H36 SING N N 90 09N C1 H37 SING N N 91 09N C5 H38 SING N N 92 09N C6 H39 SING N N 93 09N C6 H40 SING N N 94 09N O6 H41 SING N N 95 09N C4 H42 SING N N 96 09N O4 H43 SING N N 97 09N C3 H44 SING N N 98 09N O3 H45 SING N N 99 09N C2 H46 SING N N 100 09N O2 H47 SING N N 101 09N NAS H48 SING N N 102 09N CAU H49 SING N N 103 09N CAU H50 SING N N 104 09N CAY H51 SING N N 105 09N CAY H52 SING N N 106 09N CAZ H53 SING N N 107 09N CAZ H54 SING N N 108 09N CBA H55 SING N N 109 09N CBA H56 SING N N 110 09N CBB H57 SING N N 111 09N CBB H58 SING N N 112 09N CBC H59 SING N N 113 09N CBC H60 SING N N 114 09N CBD H61 SING N N 115 09N CBD H62 SING N N 116 09N CBE H63 SING N N 117 09N CBE H64 SING N N 118 09N CBF H65 SING N N 119 09N CBF H66 SING N N 120 09N CBG H67 SING N N 121 09N CBJ H68 SING N N 122 09N CBH H69 SING N N 123 09N CBH H70 SING N N 124 09N CBI H71 SING N N 125 09N CBP H72 SING N N 126 09N CBK H73 SING N N 127 09N CBK H74 SING N N 128 09N CBL H75 SING N N 129 09N CBL H76 SING N N 130 09N CBM H77 SING N N 131 09N CBM H78 SING N N 132 09N CBN H79 SING N N 133 09N CBN H80 SING N N 134 09N CBO H81 SING N N 135 09N CBO H82 SING N N 136 09N CBO H83 SING N N 137 # # 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 09N SMILES ACDLabs 12.01 "O=C(NC(COC1OC(C(O)C(O)C1O)CO)C(O)C(O)CCCCCCCCCCCCCC)CCCCCCCCC\C=C/C\C=C/CCCCC" 09N InChI InChI 1.03 "InChI=1S/C44H83NO9/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-33-39(48)45-36(35-53-44-43(52)42(51)41(50)38(34-46)54-44)40(49)37(47)32-30-28-26-24-22-16-14-12-10-8-6-4-2/h11,13,17-18,36-38,40-44,46-47,49-52H,3-10,12,14-16,19-35H2,1-2H3,(H,45,48)/b13-11-,18-17-/t36-,37+,38+,40-,41-,42-,43+,44-/m0/s1" 09N InChIKey InChI 1.03 WSXMIFGRYXQZQZ-ULOPOQRHSA-N 09N SMILES_CANONICAL CACTVS 3.370 "CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC" 09N SMILES CACTVS 3.370 "CCCCCCCCCCCCCC[CH](O)[CH](O)[CH](CO[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1O)NC(=O)CCCCCCCCCC=CCC=CCCCCC" 09N SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "CCCCCCCCCCCCCC[C@H]([C@H]([C@H](CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)NC(=O)CCCCCCCCC/C=C\C/C=C\CCCCC)O)O" 09N SMILES "OpenEye OEToolkits" 1.7.2 "CCCCCCCCCCCCCCC(C(C(COC1C(C(C(C(O1)CO)O)O)O)NC(=O)CCCCCCCCCC=CCC=CCCCCC)O)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 09N "SYSTEMATIC NAME" ACDLabs 12.01 "(11Z,14Z)-N-[(2S,3S,4R)-1-(alpha-D-galactopyranosyloxy)-3,4-dihydroxyoctadecan-2-yl]icosa-11,14-dienamide" 09N "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "(11Z,14Z)-N-[(2S,3S,4R)-1-[(2S,3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-3,4-bis(oxidanyl)octadecan-2-yl]icosa-11,14-dienamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 09N "Create component" 2011-11-04 RCSB 09N "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 09N _pdbx_chem_comp_synonyms.name C20:2-alpha-galactosylceramide _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##