data_HG9 # _chem_comp.id HG9 _chem_comp.name "1-DEOXY-1-[(2-HYDROXYETHYL)(NONANOYL)AMINO]HEXITOL" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H35 N O7" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "HG9A-9; NONANOYL-N-HYDROXYETHYLGLUCAMIDE" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2004-03-23 _chem_comp.pdbx_modified_date 2020-05-27 _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 365.462 _chem_comp.one_letter_code ? _chem_comp.three_letter_code HG9 _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 1SO2 _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 HG9 C9 C9 C 0 1 N N N 90.010 29.725 56.178 -7.046 -1.153 22.840 C9 HG9 1 HG9 C12 C12 C 0 1 N N N 89.307 28.482 56.709 -6.641 -0.789 21.412 C12 HG9 2 HG9 C15 C15 C 0 1 N N N 89.271 28.471 58.230 -5.207 -1.230 21.112 C15 HG9 3 HG9 C18 C18 C 0 1 N N N 88.239 27.496 58.817 -4.816 -0.899 19.669 C18 HG9 4 HG9 C21 C21 C 0 1 N N N 88.833 26.131 59.181 -3.413 -1.384 19.292 C21 HG9 5 HG9 C24 C24 C 0 1 N N N 87.765 25.210 59.788 -3.052 -1.117 17.827 C24 HG9 6 HG9 C27 C27 C 0 1 N N N 88.323 23.835 60.182 -1.643 -1.601 17.479 C27 HG9 7 HG9 C30 C30 C 0 1 N N N 87.218 22.863 60.831 -1.299 -1.397 16.013 C30 HG9 8 HG9 N33 N33 N 0 1 N N N 87.619 21.575 61.221 -0.038 -1.799 15.571 N33 HG9 9 HG9 O34 O34 O 0 1 N N N 86.048 23.263 60.973 -2.153 -0.897 15.273 O34 HG9 10 HG9 C35 C35 C 0 1 N N N 86.544 20.696 61.835 0.957 -2.389 16.465 C35 HG9 11 HG9 C36 C36 C 0 1 N N N 89.013 21.050 61.074 0.388 -1.664 14.183 C36 HG9 12 HG9 C37 C37 C 0 1 N N R 90.207 20.982 62.068 0.020 -2.930 13.400 C37 HG9 13 HG9 C40 C40 C 0 1 N N R 91.142 19.749 61.911 0.446 -2.839 11.919 C40 HG9 14 HG9 C41 C41 C 0 1 N N S 92.496 19.850 62.667 1.965 -2.622 11.723 C41 HG9 15 HG9 C42 C42 C 0 1 N N S 93.344 18.563 62.417 2.381 -2.547 10.238 C42 HG9 16 HG9 C43 C43 C 0 1 N N N 94.710 18.507 63.093 2.020 -3.801 9.441 C43 HG9 17 HG9 O44 O44 O 0 1 N N N 95.287 17.261 62.719 2.462 -3.675 8.100 O44 HG9 18 HG9 O47 O47 O 0 1 N N N 89.665 21.001 63.366 -1.393 -3.112 13.472 O47 HG9 19 HG9 O49 O49 O 0 1 N N N 91.420 19.591 60.521 -0.259 -1.766 11.298 O49 HG9 20 HG9 O51 O51 O 0 1 N N N 92.219 19.989 64.068 2.692 -3.683 12.340 O51 HG9 21 HG9 O53 O53 O 0 1 N N N 93.659 18.379 61.051 3.791 -2.346 10.152 O53 HG9 22 HG9 C60 C60 C 0 1 N N N 86.994 19.432 62.582 1.819 -1.291 17.061 C60 HG9 23 HG9 O63 O63 O 0 1 N N N 85.871 18.789 63.081 2.762 -1.866 17.956 O63 HG9 24 HG9 C1 C1 C 0 1 N N N ? ? ? -8.459 -0.687 23.154 C1 HG9 25 HG9 H91 1H9 H 0 1 N N N 90.303 30.683 56.666 -6.987 -2.239 22.979 H91 HG9 26 HG9 H92 2H9 H 0 1 N N N 91.062 29.909 55.859 -6.350 -0.696 23.553 H92 HG9 27 HG9 H121 1H12 H 0 0 N N N 88.285 28.373 56.275 -7.329 -1.265 20.703 H121 HG9 28 HG9 H122 2H12 H 0 0 N N N 89.765 27.549 56.304 -6.729 0.295 21.270 H122 HG9 29 HG9 H151 1H15 H 0 0 N N N 90.285 28.267 58.645 -4.526 -0.731 21.810 H151 HG9 30 HG9 H152 2H15 H 0 0 N N N 89.109 29.500 58.626 -5.112 -2.309 21.280 H152 HG9 31 HG9 H181 1H18 H 0 0 N N N 87.720 27.948 59.694 -4.888 0.183 19.505 H181 HG9 32 HG9 H182 2H18 H 0 0 N N N 87.369 27.378 58.129 -5.534 -1.370 18.987 H182 HG9 33 HG9 H211 1H21 H 0 0 N N N 89.337 25.655 58.307 -3.363 -2.463 19.483 H211 HG9 34 HG9 H212 2H21 H 0 0 N N N 89.717 26.233 59.852 -2.677 -0.911 19.953 H212 HG9 35 HG9 H241 1H24 H 0 0 N N N 87.259 25.699 60.653 -3.149 -0.049 17.613 H241 HG9 36 HG9 H242 2H24 H 0 0 N N N 86.890 25.105 59.103 -3.767 -1.642 17.181 H242 HG9 37 HG9 H271 1H27 H 0 0 N N N 88.820 23.345 59.312 -1.513 -2.654 17.747 H271 HG9 38 HG9 H272 2H27 H 0 0 N N N 89.202 23.943 60.859 -0.903 -1.056 18.079 H272 HG9 39 HG9 H351 1H35 H 0 0 N N N 85.906 21.313 62.509 1.559 -3.097 15.887 H351 HG9 40 HG9 H352 2H35 H 0 0 N N N 85.806 20.414 61.047 0.428 -2.929 17.255 H352 HG9 41 HG9 H361 1H36 H 0 0 N N N 88.879 19.998 60.727 -0.098 -0.779 13.762 H361 HG9 42 HG9 H362 2H36 H 0 0 N N N 89.420 21.587 60.185 1.471 -1.502 14.165 H362 HG9 43 HG9 H37 H37 H 0 1 N N N 90.863 21.856 61.850 0.499 -3.801 13.864 H37 HG9 44 HG9 H40 H40 H 0 1 N N N 90.602 18.882 62.360 0.154 -3.772 11.420 H40 HG9 45 HG9 H41 H41 H 0 1 N N N 93.074 20.729 62.300 2.264 -1.685 12.209 H41 HG9 46 HG9 H42 H42 H 0 1 N N N 92.665 17.788 62.844 1.889 -1.681 9.779 H42 HG9 47 HG9 H431 1H43 H 0 0 N N N 95.357 19.383 62.858 0.939 -3.983 9.451 H431 HG9 48 HG9 H432 2H43 H 0 0 N N N 94.665 18.661 64.196 2.497 -4.681 9.887 H432 HG9 49 HG9 H44 H44 H 0 1 N N N 96.137 17.226 63.140 3.418 -3.503 8.132 H44 HG9 50 HG9 H47 H47 H 0 1 N N N 90.394 20.959 63.973 -1.793 -2.266 13.219 H47 HG9 51 HG9 H49 H49 H 0 1 N N N 91.991 18.837 60.425 -1.164 -1.794 11.644 H49 HG9 52 HG9 H51 H51 H 0 1 N N N 93.046 20.050 64.530 3.615 -3.583 12.061 H51 HG9 53 HG9 H53 H53 H 0 1 N N N 94.174 17.596 60.898 3.922 -1.419 9.900 H53 HG9 54 HG9 H601 1H60 H 0 0 N N N 87.623 18.763 61.949 1.197 -0.592 17.628 H601 HG9 55 HG9 H602 2H60 H 0 0 N N N 87.748 19.649 63.373 2.360 -0.739 16.286 H602 HG9 56 HG9 H63 H63 H 0 1 N N N 86.149 18.007 63.543 3.470 -2.244 17.411 H63 HG9 57 HG9 H11 1H1 H 0 1 N N N 0.514 0.909 -0.388 -8.728 -0.958 24.180 H11 HG9 58 HG9 H12 2H1 H 0 1 N N N -0.293 -0.958 -0.488 -8.544 0.400 23.056 H12 HG9 59 HG9 H13 3H1 H 0 1 N N N -1.052 -0.184 0.318 -9.185 -1.152 22.478 H13 HG9 60 # 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 HG9 C9 C12 SING N N 1 HG9 C9 C1 SING N N 2 HG9 C9 H91 SING N N 3 HG9 C9 H92 SING N N 4 HG9 C12 C15 SING N N 5 HG9 C12 H121 SING N N 6 HG9 C12 H122 SING N N 7 HG9 C15 C18 SING N N 8 HG9 C15 H151 SING N N 9 HG9 C15 H152 SING N N 10 HG9 C18 C21 SING N N 11 HG9 C18 H181 SING N N 12 HG9 C18 H182 SING N N 13 HG9 C21 C24 SING N N 14 HG9 C21 H211 SING N N 15 HG9 C21 H212 SING N N 16 HG9 C24 C27 SING N N 17 HG9 C24 H241 SING N N 18 HG9 C24 H242 SING N N 19 HG9 C27 C30 SING N N 20 HG9 C27 H271 SING N N 21 HG9 C27 H272 SING N N 22 HG9 C30 N33 SING N N 23 HG9 C30 O34 DOUB N N 24 HG9 N33 C35 SING N N 25 HG9 N33 C36 SING N N 26 HG9 C35 C60 SING N N 27 HG9 C35 H351 SING N N 28 HG9 C35 H352 SING N N 29 HG9 C36 C37 SING N N 30 HG9 C36 H361 SING N N 31 HG9 C36 H362 SING N N 32 HG9 C37 C40 SING N N 33 HG9 C37 O47 SING N N 34 HG9 C37 H37 SING N N 35 HG9 C40 C41 SING N N 36 HG9 C40 O49 SING N N 37 HG9 C40 H40 SING N N 38 HG9 C41 C42 SING N N 39 HG9 C41 O51 SING N N 40 HG9 C41 H41 SING N N 41 HG9 C42 C43 SING N N 42 HG9 C42 O53 SING N N 43 HG9 C42 H42 SING N N 44 HG9 C43 O44 SING N N 45 HG9 C43 H431 SING N N 46 HG9 C43 H432 SING N N 47 HG9 O44 H44 SING N N 48 HG9 O47 H47 SING N N 49 HG9 O49 H49 SING N N 50 HG9 O51 H51 SING N N 51 HG9 O53 H53 SING N N 52 HG9 C60 O63 SING N N 53 HG9 C60 H601 SING N N 54 HG9 C60 H602 SING N N 55 HG9 O63 H63 SING N N 56 HG9 C1 H11 SING N N 57 HG9 C1 H12 SING N N 58 HG9 C1 H13 SING N N 59 # 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 HG9 SMILES ACDLabs 10.04 "O=C(N(CCO)CC(O)C(O)C(O)C(O)CO)CCCCCCCC" HG9 SMILES_CANONICAL CACTVS 3.341 "CCCCCCCCC(=O)N(CCO)C[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)CO" HG9 SMILES CACTVS 3.341 "CCCCCCCCC(=O)N(CCO)C[CH](O)[CH](O)[CH](O)[CH](O)CO" HG9 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CCCCCCCCC(=O)N(CCO)C[C@H]([C@H]([C@H]([C@H](CO)O)O)O)O" HG9 SMILES "OpenEye OEToolkits" 1.5.0 "CCCCCCCCC(=O)N(CCO)CC(C(C(C(CO)O)O)O)O" HG9 InChI InChI 1.03 "InChI=1S/C17H35NO7/c1-2-3-4-5-6-7-8-15(23)18(9-10-19)11-13(21)16(24)17(25)14(22)12-20/h13-14,16-17,19-22,24-25H,2-12H2,1H3/t13-,14+,16-,17+/m1/s1" HG9 InChIKey InChI 1.03 REPLXGVUTGZQCG-WTTBNOFXSA-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 HG9 "SYSTEMATIC NAME" ACDLabs 10.04 "6-deoxy-6-[(2-hydroxyethyl)(nonanoyl)amino]-D-allitol" HG9 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "N-(2-hydroxyethyl)-N-[(2R,3R,4S,5S)-2,3,4,5,6-pentahydroxyhexyl]nonanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site HG9 "Create component" 2004-03-23 RCSB HG9 "Modify descriptor" 2011-06-04 RCSB HG9 "Modify synonyms" 2020-05-27 PDBE # loop_ _pdbx_chem_comp_synonyms.ordinal _pdbx_chem_comp_synonyms.comp_id _pdbx_chem_comp_synonyms.name _pdbx_chem_comp_synonyms.provenance _pdbx_chem_comp_synonyms.type 1 HG9 HG9A-9 ? ? 2 HG9 NONANOYL-N-HYDROXYETHYLGLUCAMIDE ? ? #