data_S0I # _chem_comp.id S0I _chem_comp.name "4-benzyl-3,4-dihydroquinoxalin-2(1H)-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H14 N2 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-11-07 _chem_comp.pdbx_modified_date 2014-04-11 _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 238.284 _chem_comp.one_letter_code ? _chem_comp.three_letter_code S0I _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 3WKB _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 S0I C18 C18 C 0 1 Y N N -18.529 -3.750 53.885 4.730 -0.434 -0.168 C18 S0I 1 S0I C16 C16 C 0 1 Y N N -17.304 -3.329 53.371 4.070 0.745 0.126 C16 S0I 2 S0I C17 C17 C 0 1 Y N N -18.597 -4.946 54.575 4.041 -1.632 -0.158 C17 S0I 3 S0I C15 C15 C 0 1 Y N N -13.345 -5.324 59.127 -4.253 -1.132 0.232 C15 S0I 4 S0I C11 C11 C 0 1 Y N N -13.378 -4.594 57.948 -3.405 -2.147 -0.171 C11 S0I 5 S0I C12 C12 C 0 1 Y N N -16.138 -4.066 53.516 2.722 0.725 0.430 C12 S0I 6 S0I C13 C13 C 0 1 Y N N -17.436 -5.686 54.736 2.694 -1.653 0.152 C13 S0I 7 S0I C10 C10 C 0 1 Y N N -13.830 -6.623 59.092 -3.769 0.153 0.397 C10 S0I 8 S0I C6 C6 C 0 1 Y N N -13.880 -5.140 56.765 -2.068 -1.887 -0.405 C6 S0I 9 S0I C7 C7 C 0 1 Y N N -16.215 -5.273 54.210 2.033 -0.473 0.439 C7 S0I 10 S0I C5 C5 C 0 1 Y N N -14.328 -7.146 57.891 -2.431 0.422 0.164 C5 S0I 11 S0I C2 C2 C 0 1 Y N N -14.384 -6.442 56.698 -1.572 -0.603 -0.235 C2 S0I 12 S0I C8 C8 C 0 1 N N N -15.560 -8.986 56.825 -0.745 2.033 -0.252 C8 S0I 13 S0I C4 C4 C 0 1 N N N -15.861 -8.159 55.567 -0.013 0.991 -1.049 C4 S0I 14 S0I C3 C3 C 0 1 N N N -14.976 -6.123 54.345 0.563 -0.495 0.771 C3 S0I 15 S0I N9 N9 N 0 1 N N N -14.813 -8.453 57.862 -1.929 1.722 0.322 N9 S0I 16 S0I N1 N1 N 0 1 N N N -14.882 -7.071 55.477 -0.219 -0.337 -0.462 N1 S0I 17 S0I O14 O14 O 0 1 N N N -15.953 -10.127 56.996 -0.276 3.144 -0.122 O14 S0I 18 S0I H1 H1 H 0 1 N N N -19.415 -3.149 53.746 5.783 -0.418 -0.409 H1 S0I 19 S0I H2 H2 H 0 1 N N N -17.261 -2.391 52.838 4.609 1.681 0.119 H2 S0I 20 S0I H3 H3 H 0 1 N N N -19.535 -5.296 54.980 4.556 -2.553 -0.392 H3 S0I 21 S0I H4 H4 H 0 1 N N N -12.956 -4.896 60.039 -5.297 -1.342 0.414 H4 S0I 22 S0I H5 H5 H 0 1 N N N -13.007 -3.580 57.945 -3.790 -3.148 -0.303 H5 S0I 23 S0I H6 H6 H 0 1 N N N -15.202 -3.717 53.105 2.207 1.646 0.660 H6 S0I 24 S0I H7 H7 H 0 1 N N N -17.480 -6.613 55.288 2.156 -2.589 0.159 H7 S0I 25 S0I H8 H8 H 0 1 N N N -13.824 -7.229 59.986 -4.434 0.946 0.706 H8 S0I 26 S0I H9 H9 H 0 1 N N N -13.879 -4.535 55.870 -1.409 -2.683 -0.719 H9 S0I 27 S0I H10 H10 H 0 1 N N N -16.876 -7.740 55.633 -0.387 0.991 -2.073 H10 S0I 28 S0I H11 H11 H 0 1 N N N -15.786 -8.799 54.676 1.052 1.221 -1.053 H11 S0I 29 S0I H12 H12 H 0 1 N N N -14.886 -6.713 53.421 0.311 -1.444 1.242 H12 S0I 30 S0I H13 H13 H 0 1 N N N -14.120 -5.437 54.426 0.333 0.323 1.454 H13 S0I 31 S0I H14 H14 H 0 1 N N N -14.608 -9.045 58.642 -2.421 2.384 0.832 H14 S0I 32 # 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 S0I C16 C12 DOUB Y N 1 S0I C16 C18 SING Y N 2 S0I C12 C7 SING Y N 3 S0I C18 C17 DOUB Y N 4 S0I C7 C3 SING N N 5 S0I C7 C13 DOUB Y N 6 S0I C3 N1 SING N N 7 S0I C17 C13 SING Y N 8 S0I N1 C4 SING N N 9 S0I N1 C2 SING N N 10 S0I C4 C8 SING N N 11 S0I C2 C6 DOUB Y N 12 S0I C2 C5 SING Y N 13 S0I C6 C11 SING Y N 14 S0I C8 O14 DOUB N N 15 S0I C8 N9 SING N N 16 S0I N9 C5 SING N N 17 S0I C5 C10 DOUB Y N 18 S0I C11 C15 DOUB Y N 19 S0I C10 C15 SING Y N 20 S0I C18 H1 SING N N 21 S0I C16 H2 SING N N 22 S0I C17 H3 SING N N 23 S0I C15 H4 SING N N 24 S0I C11 H5 SING N N 25 S0I C12 H6 SING N N 26 S0I C13 H7 SING N N 27 S0I C10 H8 SING N N 28 S0I C6 H9 SING N N 29 S0I C4 H10 SING N N 30 S0I C4 H11 SING N N 31 S0I C3 H12 SING N N 32 S0I C3 H13 SING N N 33 S0I N9 H14 SING N N 34 # 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 S0I SMILES ACDLabs 12.01 "O=C2Nc1c(cccc1)N(C2)Cc3ccccc3" S0I InChI InChI 1.03 "InChI=1S/C15H14N2O/c18-15-11-17(10-12-6-2-1-3-7-12)14-9-5-4-8-13(14)16-15/h1-9H,10-11H2,(H,16,18)" S0I InChIKey InChI 1.03 BSCQZYGHGGBKLI-UHFFFAOYSA-N S0I SMILES_CANONICAL CACTVS 3.385 "O=C1CN(Cc2ccccc2)c3ccccc3N1" S0I SMILES CACTVS 3.385 "O=C1CN(Cc2ccccc2)c3ccccc3N1" S0I SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)CN2CC(=O)Nc3c2cccc3" S0I SMILES "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)CN2CC(=O)Nc3c2cccc3" # 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 S0I "SYSTEMATIC NAME" ACDLabs 12.01 "4-benzyl-3,4-dihydroquinoxalin-2(1H)-one" S0I "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "4-(phenylmethyl)-1,3-dihydroquinoxalin-2-one" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site S0I "Create component" 2013-11-07 PDBJ S0I "Initial release" 2014-04-16 RCSB #