data_HBY # _chem_comp.id HBY _chem_comp.name "(S)-4-ISOPROPOXYCARBONYL-6-METHOXY-3-METHYLTHIOMETHYL-3,4-DIHYDROQUINOXALIN-2(1H)-THIONE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H20 N2 O3 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "HBY 097" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-07-08 _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 340.461 _chem_comp.one_letter_code ? _chem_comp.three_letter_code HBY _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1BQM _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 HBY C1 C1 C 0 1 N N S 143.308 -26.794 71.778 -0.063 -0.312 -1.914 C1 HBY 1 HBY C2 C2 C 0 1 N N N 142.227 -27.693 70.879 1.278 -0.914 -2.245 C2 HBY 2 HBY C3 C3 C 0 1 Y N N 141.939 -29.254 72.839 2.073 -0.409 -0.051 C3 HBY 3 HBY C4 C4 C 0 1 Y N N 143.013 -28.503 73.642 0.773 -0.167 0.397 C4 HBY 4 HBY C5 C5 C 0 1 Y N N 143.654 -29.109 74.766 0.556 0.322 1.672 C5 HBY 5 HBY C6 C6 C 0 1 Y N N 143.343 -30.427 75.168 1.638 0.586 2.501 C6 HBY 6 HBY C7 C7 C 0 1 Y N N 142.139 -31.150 74.521 2.930 0.348 2.054 C7 HBY 7 HBY C8 C8 C 0 1 Y N N 141.398 -30.482 73.391 3.148 -0.148 0.783 C8 HBY 8 HBY C9 C9 C 0 1 N N N 144.078 -26.098 74.244 -1.506 -0.792 0.012 C9 HBY 9 HBY C10 C10 C 0 1 N N N 144.083 -25.604 76.771 -3.000 -1.282 1.857 C10 HBY 10 HBY C12 C12 C 0 1 N N N 145.293 -24.854 77.391 -2.822 -2.033 3.178 C12 HBY 11 HBY C11 C11 C 0 1 N N N 142.976 -24.616 76.260 -3.846 -0.030 2.092 C11 HBY 12 HBY C13 C13 C 0 1 N N N 144.787 -26.757 71.157 -0.074 1.164 -2.313 C13 HBY 13 HBY C14 C14 C 0 1 N N N 147.312 -27.938 70.979 -1.422 3.589 -2.478 C14 HBY 14 HBY C15 C15 C 0 1 N N N 143.806 -32.259 77.039 2.719 1.232 4.352 C15 HBY 15 HBY N1 N1 N 0 1 N N N 143.339 -27.123 73.318 -0.299 -0.434 -0.467 N1 HBY 16 HBY N2 N2 N 0 1 N N N 141.489 -28.740 71.550 2.274 -0.919 -1.339 N2 HBY 17 HBY O1 O1 O 0 1 N N N 144.302 -24.881 73.805 -2.421 -1.019 -0.754 O1 HBY 18 HBY O2 O2 O 0 1 N N N 144.469 -26.531 75.554 -1.699 -0.897 1.340 O2 HBY 19 HBY O3 O3 O 0 1 N N N 144.265 -31.064 76.233 1.431 1.073 3.753 O3 HBY 20 HBY S1 S1 S 0 1 N N N 141.905 -27.129 69.177 1.538 -1.600 -3.792 S1 HBY 21 HBY S2 S2 S 0 1 N N N 145.959 -27.773 72.229 -1.689 1.886 -1.913 S2 HBY 22 HBY H1 H1 H 0 1 N N N 142.890 -25.763 71.704 -0.845 -0.843 -2.457 H1 HBY 23 HBY H5 H5 H 0 1 N N N 144.409 -28.544 75.338 -0.449 0.502 2.020 H5 HBY 24 HBY H7 H7 H 0 1 N N N 141.808 -32.144 74.866 3.769 0.552 2.703 H7 HBY 25 HBY H8 H8 H 0 1 N N N 140.463 -30.890 72.969 4.156 -0.332 0.440 H8 HBY 26 HBY H10 H10 H 0 1 N N N 143.700 -26.233 77.607 -3.500 -1.929 1.136 H10 HBY 27 HBY H121 1H12 H 0 0 N N N 146.079 -25.556 77.754 -3.798 -2.322 3.566 H121 HBY 28 HBY H122 2H12 H 0 0 N N N 145.715 -24.108 76.677 -2.218 -2.925 3.011 H122 HBY 29 HBY H123 3H12 H 0 0 N N N 144.966 -24.159 78.199 -2.321 -1.386 3.899 H123 HBY 30 HBY H111 1H11 H 0 0 N N N 142.107 -25.154 75.814 -3.346 0.616 2.813 H111 HBY 31 HBY H112 2H11 H 0 0 N N N 142.649 -23.921 77.068 -3.973 0.504 1.151 H112 HBY 32 HBY H113 3H11 H 0 0 N N N 143.397 -23.870 75.546 -4.823 -0.319 2.480 H113 HBY 33 HBY H131 1H13 H 0 0 N N N 144.802 -27.086 70.091 0.705 1.694 -1.767 H131 HBY 34 HBY H132 2H13 H 0 0 N N N 145.152 -25.714 71.009 0.107 1.252 -3.384 H132 HBY 35 HBY H141 1H14 H 0 0 N N N 148.005 -28.538 71.612 -2.324 4.175 -2.305 H141 HBY 36 HBY H142 2H14 H 0 0 N N N 147.036 -28.360 69.984 -0.591 4.028 -1.926 H142 HBY 37 HBY H143 3H14 H 0 0 N N N 147.714 -26.996 70.537 -1.189 3.586 -3.543 H143 HBY 38 HBY H151 1H15 H 0 0 N N N 144.471 -32.718 77.807 2.603 1.623 5.363 H151 HBY 39 HBY H152 2H15 H 0 0 N N N 142.838 -31.997 77.528 3.224 0.267 4.391 H152 HBY 40 HBY H153 3H15 H 0 0 N N N 143.492 -33.058 76.327 3.312 1.929 3.759 H153 HBY 41 HBY HN2 HN2 H 0 1 N N N 140.648 -29.117 71.112 3.142 -1.279 -1.583 HN2 HBY 42 # # 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 HBY C1 C2 SING N N 1 HBY C1 C13 SING N N 2 HBY C1 N1 SING N N 3 HBY C1 H1 SING N N 4 HBY C2 N2 SING N N 5 HBY C2 S1 DOUB N N 6 HBY C3 C4 DOUB Y N 7 HBY C3 C8 SING Y N 8 HBY C3 N2 SING N N 9 HBY C4 C5 SING Y N 10 HBY C4 N1 SING N N 11 HBY C5 C6 DOUB Y N 12 HBY C5 H5 SING N N 13 HBY C6 C7 SING Y N 14 HBY C6 O3 SING N N 15 HBY C7 C8 DOUB Y N 16 HBY C7 H7 SING N N 17 HBY C8 H8 SING N N 18 HBY C9 N1 SING N N 19 HBY C9 O1 DOUB N N 20 HBY C9 O2 SING N N 21 HBY C10 C12 SING N N 22 HBY C10 C11 SING N N 23 HBY C10 O2 SING N N 24 HBY C10 H10 SING N N 25 HBY C12 H121 SING N N 26 HBY C12 H122 SING N N 27 HBY C12 H123 SING N N 28 HBY C11 H111 SING N N 29 HBY C11 H112 SING N N 30 HBY C11 H113 SING N N 31 HBY C13 S2 SING N N 32 HBY C13 H131 SING N N 33 HBY C13 H132 SING N N 34 HBY C14 S2 SING N N 35 HBY C14 H141 SING N N 36 HBY C14 H142 SING N N 37 HBY C14 H143 SING N N 38 HBY C15 O3 SING N N 39 HBY C15 H151 SING N N 40 HBY C15 H152 SING N N 41 HBY C15 H153 SING N N 42 HBY N2 HN2 SING N N 43 # # 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 HBY SMILES ACDLabs 10.04 "S=C2Nc1c(cc(OC)cc1)N(C(=O)OC(C)C)C2CSC" HBY SMILES_CANONICAL CACTVS 3.341 "COc1ccc2NC(=S)[C@H](CSC)N(C(=O)OC(C)C)c2c1" HBY SMILES CACTVS 3.341 "COc1ccc2NC(=S)[CH](CSC)N(C(=O)OC(C)C)c2c1" HBY SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(C)OC(=O)N1c2cc(ccc2NC(=S)[C@@H]1CSC)OC" HBY SMILES "OpenEye OEToolkits" 1.5.0 "CC(C)OC(=O)N1c2cc(ccc2NC(=S)C1CSC)OC" HBY InChI InChI 1.03 "InChI=1S/C15H20N2O3S2/c1-9(2)20-15(18)17-12-7-10(19-3)5-6-11(12)16-14(21)13(17)8-22-4/h5-7,9,13H,8H2,1-4H3,(H,16,21)/t13-/m0/s1" HBY InChIKey InChI 1.03 GWKIPRVERALPRD-ZDUSSCGKSA-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 HBY "SYSTEMATIC NAME" ACDLabs 10.04 "1-methylethyl (2S)-7-methoxy-2-[(methylsulfanyl)methyl]-3-thioxo-3,4-dihydroquinoxaline-1(2H)-carboxylate" HBY "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "propan-2-yl (2S)-7-methoxy-2-(methylsulfanylmethyl)-3-sulfanylidene-2,4-dihydroquinoxaline-1-carboxylate" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site HBY "Create component" 1999-07-08 RCSB HBY "Modify descriptor" 2011-06-04 RCSB HBY "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id HBY _pdbx_chem_comp_synonyms.name "HBY 097" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##