data_SGF # _chem_comp.id SGF _chem_comp.name "(2S,3R,4E)-2-amino-3-hydroxyoctadec-4-en-1-yl 3-O-sulfo-beta-D-galactopyranoside" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H47 N O10 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms Sphingosine-1-galactoside-3-sulfate _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-05-11 _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 541.696 _chem_comp.one_letter_code ? _chem_comp.three_letter_code SGF _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 4ELM _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 SGF C17 C17 C 0 1 N N N 31.274 -17.971 -12.080 16.657 2.797 -0.532 C17 SGF 1 SGF C16 C16 C 0 1 N N N 30.620 -19.305 -11.694 15.242 2.949 0.030 C16 SGF 2 SGF C15 C15 C 0 1 N N N 31.527 -20.125 -10.773 14.382 1.769 -0.428 C15 SGF 3 SGF C14 C14 C 0 1 N N N 30.713 -21.147 -9.973 12.967 1.920 0.134 C14 SGF 4 SGF C13 C13 C 0 1 N N N 31.625 -22.167 -9.285 12.107 0.741 -0.324 C13 SGF 5 SGF C12 C12 C 0 1 N N N 31.196 -23.598 -9.612 10.693 0.892 0.238 C12 SGF 6 SGF C11 C11 C 0 1 N N N 32.365 -24.394 -10.192 9.833 -0.287 -0.220 C11 SGF 7 SGF C10 C10 C 0 1 N N N 31.864 -25.583 -11.012 8.418 -0.136 0.342 C10 SGF 8 SGF C9 C9 C 0 1 N N N 32.388 -26.900 -10.441 7.558 -1.316 -0.117 C9 SGF 9 SGF C8 C8 C 0 1 N N N 32.647 -27.913 -11.555 6.143 -1.164 0.446 C8 SGF 10 SGF C7 C7 C 0 1 N N N 34.143 -28.199 -11.693 5.283 -2.344 -0.013 C7 SGF 11 SGF C6 C6 C 0 1 N N N 34.392 -29.449 -12.540 3.868 -2.193 0.550 C6 SGF 12 SGF C5 C5 C 0 1 N N N 34.929 -29.078 -13.925 3.009 -3.372 0.091 C5 SGF 13 SGF C4 C4 C 0 1 N N N 34.386 -29.898 -14.905 1.615 -3.223 0.645 C4 SGF 14 SGF C3 C3 C 0 1 N N N 34.255 -29.428 -16.205 0.584 -3.237 -0.163 C3 SGF 15 SGF C2 C2 C 0 1 N N R 33.657 -30.349 -17.269 -0.809 -3.088 0.391 C2 SGF 16 SGF O1 O1 O 0 1 N N N 32.700 -29.623 -18.046 -0.739 -2.832 1.795 O1 SGF 17 SGF C1 C1 C 0 1 N N S 34.753 -30.901 -18.195 -1.513 -1.921 -0.306 C1 SGF 18 SGF C C C 0 1 N N N 34.318 -32.225 -18.837 -2.928 -1.770 0.257 C SGF 19 SGF O O O 0 1 N N N 33.132 -32.111 -19.644 -3.544 -0.611 -0.309 O SGF 20 SGF C43 C43 C 0 1 N N R 33.531 -32.200 -21.008 -4.876 -0.377 0.153 C43 SGF 21 SGF C44 C44 C 0 1 N N R 32.562 -33.045 -21.837 -5.388 0.948 -0.418 C44 SGF 22 SGF O3 O3 O 0 1 N N N 32.506 -34.376 -21.325 -4.576 2.021 0.062 O3 SGF 23 SGF O6 O6 O 0 1 N N N 33.616 -30.862 -21.558 -5.725 -1.441 -0.282 O6 SGF 24 SGF C47 C47 C 0 1 N N R 34.244 -30.891 -22.861 -7.081 -1.319 0.150 C47 SGF 25 SGF C48 C48 C 0 1 N N N 34.523 -29.462 -23.347 -7.885 -2.522 -0.347 C48 SGF 26 SGF O7 O7 O 0 1 N N N 35.612 -28.908 -22.604 -7.396 -3.712 0.276 O7 SGF 27 SGF C46 C46 C 0 1 N N S 33.336 -31.668 -23.829 -7.683 -0.032 -0.421 C46 SGF 28 SGF O5 O5 O 0 1 N N N 32.105 -30.965 -24.010 -7.688 -0.100 -1.848 O5 SGF 29 SGF C45 C45 C 0 1 N N S 33.050 -33.082 -23.287 -6.837 1.162 0.032 C45 SGF 30 SGF O4 O4 O 0 1 N N N 32.077 -33.742 -24.105 -7.348 2.360 -0.556 O4 SGF 31 SGF S S S 0 1 N N N 32.597 -34.936 -24.714 -7.239 3.585 0.341 S SGF 32 SGF O10 O10 O 0 1 N N N 31.563 -35.506 -25.639 -7.963 4.622 -0.306 O10 SGF 33 SGF O9 O9 O 0 1 N N N 33.820 -34.612 -25.522 -7.525 3.144 1.661 O9 SGF 34 SGF O8 O8 O 0 1 N N N 32.932 -35.947 -23.649 -5.779 4.016 0.340 O8 SGF 35 SGF N N N 0 1 N N N 36.004 -31.129 -17.452 -1.585 -2.184 -1.749 N SGF 36 SGF H1 H1 H 0 1 N N N 30.598 -17.408 -12.740 17.269 3.638 -0.205 H1 SGF 37 SGF H2 H2 H 0 1 N N N 31.472 -17.384 -11.171 17.094 1.867 -0.170 H2 SGF 38 SGF H3 H3 H 0 1 N N N 32.221 -18.165 -12.605 16.615 2.780 -1.621 H3 SGF 39 SGF H4 H4 H 0 1 N N N 29.672 -19.102 -11.175 15.284 2.966 1.120 H4 SGF 40 SGF H5 H5 H 0 1 N N N 30.421 -19.884 -12.608 14.805 3.879 -0.331 H5 SGF 41 SGF H6 H6 H 0 1 N N N 32.273 -20.656 -11.382 14.340 1.752 -1.517 H6 SGF 42 SGF H7 H7 H 0 1 N N N 32.039 -19.447 -10.075 14.819 0.839 -0.066 H7 SGF 43 SGF H8 H8 H 0 1 N N N 30.126 -20.618 -9.208 13.009 1.938 1.223 H8 SGF 44 SGF H9 H9 H 0 1 N N N 30.033 -21.677 -10.656 12.530 2.851 -0.228 H9 SGF 45 SGF H10 H10 H 0 1 N N N 32.659 -22.014 -9.629 12.066 0.723 -1.413 H10 SGF 46 SGF H11 H11 H 0 1 N N N 31.575 -22.017 -8.196 12.545 -0.190 0.038 H11 SGF 47 SGF H12 H12 H 0 1 N N N 30.378 -23.571 -10.347 10.734 0.910 1.327 H12 SGF 48 SGF H13 H13 H 0 1 N N N 30.846 -24.089 -8.692 10.255 1.823 -0.124 H13 SGF 49 SGF H14 H14 H 0 1 N N N 32.992 -24.764 -9.368 9.791 -0.305 -1.309 H14 SGF 50 SGF H15 H15 H 0 1 N N N 32.962 -23.736 -10.840 10.270 -1.218 0.141 H15 SGF 51 SGF H16 H16 H 0 1 N N N 32.212 -25.477 -12.050 8.460 -0.119 1.431 H16 SGF 52 SGF H17 H17 H 0 1 N N N 30.764 -25.595 -10.994 7.981 0.794 -0.020 H17 SGF 53 SGF H18 H18 H 0 1 N N N 31.643 -27.313 -9.745 7.516 -1.333 -1.206 H18 SGF 54 SGF H19 H19 H 0 1 N N N 33.328 -26.710 -9.901 7.995 -2.246 0.245 H19 SGF 55 SGF H20 H20 H 0 1 N N N 32.268 -27.509 -12.505 6.185 -1.147 1.535 H20 SGF 56 SGF H21 H21 H 0 1 N N N 32.121 -28.850 -11.320 5.706 -0.234 0.084 H21 SGF 57 SGF H22 H22 H 0 1 N N N 34.573 -28.352 -10.692 5.242 -2.362 -1.102 H22 SGF 58 SGF H23 H23 H 0 1 N N N 34.630 -27.337 -12.173 5.721 -3.275 0.349 H23 SGF 59 SGF H24 H24 H 0 1 N N N 33.446 -29.998 -12.657 3.910 -2.175 1.639 H24 SGF 60 SGF H25 H25 H 0 1 N N N 35.127 -30.089 -12.029 3.431 -1.262 0.188 H25 SGF 61 SGF H26 H26 H 0 1 N N N 36.023 -29.190 -13.928 2.967 -3.390 -0.998 H26 SGF 62 SGF H27 H27 H 0 1 N N N 34.666 -28.033 -14.145 3.446 -4.303 0.453 H27 SGF 63 SGF H28 H28 H 0 1 N N N 34.066 -30.899 -14.657 1.466 -3.105 1.708 H28 SGF 64 SGF H29 H29 H 0 1 N N N 34.571 -28.427 -16.461 0.733 -3.355 -1.226 H29 SGF 65 SGF H30 H30 H 0 1 N N N 33.167 -31.195 -16.765 -1.370 -4.006 0.216 H30 SGF 66 SGF H31 H31 H 0 1 N N N 32.022 -29.281 -17.475 -0.254 -2.027 2.024 H31 SGF 67 SGF H32 H32 H 0 1 N N N 34.934 -30.168 -18.995 -0.953 -1.003 -0.132 H32 SGF 68 SGF H33 H33 H 0 1 N N N 34.125 -32.953 -18.036 -3.515 -2.653 0.005 H33 SGF 69 SGF H34 H34 H 0 1 N N N 35.138 -32.589 -19.473 -2.879 -1.663 1.340 H34 SGF 70 SGF H35 H35 H 0 1 N N N 34.523 -32.672 -21.065 -4.880 -0.330 1.242 H35 SGF 71 SGF H36 H36 H 0 1 N N N 31.566 -32.580 -21.807 -5.345 0.917 -1.507 H36 SGF 72 SGF H37 H37 H 0 1 N N N 32.203 -34.357 -20.425 -3.643 1.947 -0.182 H37 SGF 73 SGF H38 H38 H 0 1 N N N 35.204 -31.423 -22.791 -7.115 -1.284 1.239 H38 SGF 74 SGF H39 H39 H 0 1 N N N 34.782 -29.483 -24.416 -8.937 -2.386 -0.094 H39 SGF 75 SGF H40 H40 H 0 1 N N N 33.626 -28.843 -23.199 -7.779 -2.609 -1.428 H40 SGF 76 SGF H41 H41 H 0 1 N N N 35.784 -28.024 -22.905 -7.861 -4.516 0.008 H41 SGF 77 SGF H42 H42 H 0 1 N N N 33.857 -31.765 -24.793 -8.703 0.086 -0.057 H42 SGF 78 SGF H43 H43 H 0 1 N N N 32.284 -30.094 -24.344 -8.206 -0.834 -2.205 H43 SGF 79 SGF H44 H44 H 0 1 N N N 33.992 -33.650 -23.314 -6.873 1.244 1.118 H44 SGF 80 SGF H45 H45 H 0 1 N N N 36.301 -30.274 -17.027 -2.100 -3.032 -1.937 H45 SGF 81 SGF H46 H46 H 0 1 N N N 35.850 -31.817 -16.743 -1.988 -1.400 -2.240 H46 SGF 82 SGF H48 H48 H 0 1 N N N 32.418 -36.734 -23.786 -5.598 4.794 0.884 H48 SGF 83 # # 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 SGF O10 S DOUB N N 1 SGF O9 S DOUB N N 2 SGF S O4 SING N N 3 SGF S O8 SING N N 4 SGF O4 C45 SING N N 5 SGF O5 C46 SING N N 6 SGF C46 C45 SING N N 7 SGF C46 C47 SING N N 8 SGF C48 C47 SING N N 9 SGF C48 O7 SING N N 10 SGF C45 C44 SING N N 11 SGF C47 O6 SING N N 12 SGF C44 O3 SING N N 13 SGF C44 C43 SING N N 14 SGF O6 C43 SING N N 15 SGF C43 O SING N N 16 SGF O C SING N N 17 SGF C C1 SING N N 18 SGF C1 N SING N N 19 SGF C1 C2 SING N N 20 SGF O1 C2 SING N N 21 SGF C2 C3 SING N N 22 SGF C3 C4 DOUB N E 23 SGF C4 C5 SING N N 24 SGF C5 C6 SING N N 25 SGF C6 C7 SING N N 26 SGF C17 C16 SING N N 27 SGF C16 C15 SING N N 28 SGF C7 C8 SING N N 29 SGF C8 C9 SING N N 30 SGF C10 C9 SING N N 31 SGF C10 C11 SING N N 32 SGF C15 C14 SING N N 33 SGF C11 C12 SING N N 34 SGF C14 C13 SING N N 35 SGF C12 C13 SING N N 36 SGF C17 H1 SING N N 37 SGF C17 H2 SING N N 38 SGF C17 H3 SING N N 39 SGF C16 H4 SING N N 40 SGF C16 H5 SING N N 41 SGF C15 H6 SING N N 42 SGF C15 H7 SING N N 43 SGF C14 H8 SING N N 44 SGF C14 H9 SING N N 45 SGF C13 H10 SING N N 46 SGF C13 H11 SING N N 47 SGF C12 H12 SING N N 48 SGF C12 H13 SING N N 49 SGF C11 H14 SING N N 50 SGF C11 H15 SING N N 51 SGF C10 H16 SING N N 52 SGF C10 H17 SING N N 53 SGF C9 H18 SING N N 54 SGF C9 H19 SING N N 55 SGF C8 H20 SING N N 56 SGF C8 H21 SING N N 57 SGF C7 H22 SING N N 58 SGF C7 H23 SING N N 59 SGF C6 H24 SING N N 60 SGF C6 H25 SING N N 61 SGF C5 H26 SING N N 62 SGF C5 H27 SING N N 63 SGF C4 H28 SING N N 64 SGF C3 H29 SING N N 65 SGF C2 H30 SING N N 66 SGF O1 H31 SING N N 67 SGF C1 H32 SING N N 68 SGF C H33 SING N N 69 SGF C H34 SING N N 70 SGF C43 H35 SING N N 71 SGF C44 H36 SING N N 72 SGF O3 H37 SING N N 73 SGF C47 H38 SING N N 74 SGF C48 H39 SING N N 75 SGF C48 H40 SING N N 76 SGF O7 H41 SING N N 77 SGF C46 H42 SING N N 78 SGF O5 H43 SING N N 79 SGF C45 H44 SING N N 80 SGF N H45 SING N N 81 SGF N H46 SING N N 82 SGF O8 H48 SING N N 83 # # 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 SGF SMILES ACDLabs 12.01 "O=S(=O)(O)OC1C(O)C(OC(OCC(N)C(O)/C=C/CCCCCCCCCCCCC)C1O)CO" SGF InChI InChI 1.03 "InChI=1S/C24H47NO10S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(27)18(25)17-33-24-22(29)23(35-36(30,31)32)21(28)20(16-26)34-24/h14-15,18-24,26-29H,2-13,16-17,25H2,1H3,(H,30,31,32)/b15-14+/t18-,19+,20+,21-,22+,23-,24+/m0/s1" SGF InChIKey InChI 1.03 BXSULSOCJNTUJS-YTBMLWRQSA-N SGF SMILES_CANONICAL CACTVS 3.370 "CCCCCCCCCCCCC/C=C/[C@@H](O)[C@@H](N)CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[S](O)(=O)=O)[C@H]1O" SGF SMILES CACTVS 3.370 "CCCCCCCCCCCCCC=C[CH](O)[CH](N)CO[CH]1O[CH](CO)[CH](O)[CH](O[S](O)(=O)=O)[CH]1O" SGF SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)OS(=O)(=O)O)O)N)O" SGF SMILES "OpenEye OEToolkits" 1.7.6 "CCCCCCCCCCCCCC=CC(C(COC1C(C(C(C(O1)CO)O)OS(=O)(=O)O)O)N)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 SGF "SYSTEMATIC NAME" ACDLabs 12.01 "(2S,3R,4E)-2-amino-3-hydroxyoctadec-4-en-1-yl 3-O-sulfo-beta-D-galactopyranoside" SGF "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "[(2R,3R,4S,5S,6R)-2-[(E,2S,3R)-2-azanyl-3-oxidanyl-octadec-4-enoxy]-6-(hydroxymethyl)-3,5-bis(oxidanyl)oxan-4-yl] hydrogen sulfate" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site SGF "Create component" 2012-05-11 RCSB SGF "Initial release" 2013-02-01 RCSB SGF "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id SGF _pdbx_chem_comp_synonyms.name Sphingosine-1-galactoside-3-sulfate _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##