data_Y81 # _chem_comp.id Y81 _chem_comp.name "4-[(5-phenylpyridin-3-yl)carbonyl]-3,4-dihydroquinoxalin-2(1H)-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H15 N3 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-03-10 _chem_comp.pdbx_modified_date 2016-01-08 _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 329.352 _chem_comp.one_letter_code ? _chem_comp.three_letter_code Y81 _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 4YH4 _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 Y81 O1 O1 O 0 1 N N N 11.328 -5.974 1.038 0.764 -1.818 0.328 O1 Y81 1 Y81 C2 C1 C 0 1 N N N 11.289 -6.362 -0.052 0.764 -0.604 0.407 C2 Y81 2 Y81 N N1 N 0 1 N N N 12.440 -6.636 -0.616 1.918 0.079 0.274 N Y81 3 Y81 C1 C2 C 0 1 N N N 13.716 -6.300 0.139 1.929 1.549 0.227 C1 Y81 4 Y81 C14 C3 C 0 1 Y N N 12.622 -7.356 -1.852 3.149 -0.589 0.182 C14 Y81 5 Y81 C19 C4 C 0 1 Y N N 13.746 -7.099 -2.613 4.183 0.008 -0.542 C19 Y81 6 Y81 C18 C5 C 0 1 Y N N 13.997 -7.802 -3.821 5.407 -0.633 -0.643 C18 Y81 7 Y81 C17 C6 C 0 1 Y N N 13.139 -8.842 -4.255 5.597 -1.857 -0.028 C17 Y81 8 Y81 C16 C7 C 0 1 Y N N 12.078 -9.134 -3.461 4.571 -2.445 0.690 C16 Y81 9 Y81 C15 C8 C 0 1 Y N N 11.811 -8.368 -2.309 3.344 -1.814 0.794 C15 Y81 10 Y81 N2 N2 N 0 1 N N N 14.525 -6.170 -2.196 3.969 1.244 -1.160 N2 Y81 11 Y81 C C9 C 0 1 N N N 14.524 -5.640 -0.878 2.895 1.999 -0.839 C Y81 12 Y81 O O2 O 0 1 N N N 15.246 -4.639 -0.513 2.704 3.048 -1.419 O Y81 13 Y81 C3 C10 C 0 1 Y N N 9.934 -6.322 -0.833 -0.502 0.122 0.642 C3 Y81 14 Y81 C13 C11 C 0 1 Y N N 9.885 -5.843 -2.130 -1.711 -0.384 0.155 C13 Y81 15 Y81 C6 C12 C 0 1 Y N N 8.692 -5.765 -2.784 -2.877 0.337 0.410 C6 Y81 16 Y81 C5 C13 C 0 1 Y N N 7.631 -6.177 -2.058 -2.794 1.525 1.135 C5 Y81 17 Y81 N1 N3 N 0 1 Y N N 7.658 -6.576 -0.740 -1.634 1.969 1.577 N1 Y81 18 Y81 C4 C14 C 0 1 Y N N 8.824 -6.711 -0.171 -0.509 1.319 1.359 C4 Y81 19 Y81 C7 C15 C 0 1 Y N N 8.584 -5.263 -4.179 -4.188 -0.153 -0.083 C7 Y81 20 Y81 C12 C16 C 0 1 Y N N 7.494 -4.513 -4.587 -5.349 0.573 0.176 C12 Y81 21 Y81 C11 C17 C 0 1 Y N N 7.261 -4.145 -5.934 -6.565 0.113 -0.286 C11 Y81 22 Y81 C10 C18 C 0 1 Y N N 8.259 -4.490 -6.836 -6.634 -1.067 -1.005 C10 Y81 23 Y81 C9 C19 C 0 1 Y N N 9.403 -5.272 -6.438 -5.485 -1.792 -1.264 C9 Y81 24 Y81 C8 C20 C 0 1 Y N N 9.503 -5.633 -5.098 -4.262 -1.338 -0.812 C8 Y81 25 Y81 H1 H1 H 0 1 N N N 14.210 -7.211 0.509 0.929 1.913 -0.010 H1 Y81 26 Y81 H2 H2 H 0 1 N N N 13.512 -5.625 0.983 2.241 1.943 1.194 H2 Y81 27 Y81 H3 H3 H 0 1 N N N 14.857 -7.539 -4.419 6.211 -0.178 -1.203 H3 Y81 28 Y81 H4 H4 H 0 1 N N N 13.321 -9.378 -5.175 6.551 -2.356 -0.107 H4 Y81 29 Y81 H5 H5 H 0 1 N N N 11.432 -9.962 -3.715 4.727 -3.401 1.167 H5 Y81 30 Y81 H6 H6 H 0 1 N N N 10.914 -8.589 -1.750 2.544 -2.274 1.354 H6 Y81 31 Y81 H7 H7 H 0 1 N N N 15.182 -5.790 -2.847 4.600 1.564 -1.824 H7 Y81 32 Y81 H8 H8 H 0 1 N N N 10.793 -5.531 -2.625 -1.741 -1.308 -0.403 H8 Y81 33 Y81 H9 H9 H 0 1 N N N 6.673 -6.195 -2.556 -3.692 2.090 1.337 H9 Y81 34 Y81 H10 H10 H 0 1 N N N 8.901 -7.130 0.821 0.419 1.717 1.743 H10 Y81 35 Y81 H11 H11 H 0 1 N N N 6.785 -4.192 -3.839 -5.296 1.495 0.737 H11 Y81 36 Y81 H12 H12 H 0 1 N N N 6.364 -3.628 -6.241 -7.465 0.676 -0.086 H12 Y81 37 Y81 H13 H13 H 0 1 N N N 8.176 -4.164 -7.862 -7.589 -1.425 -1.360 H13 Y81 38 Y81 H14 H14 H 0 1 N N N 10.155 -5.567 -7.154 -5.544 -2.713 -1.825 H14 Y81 39 Y81 H15 H15 H 0 1 N N N 10.345 -6.230 -4.781 -3.366 -1.905 -1.016 H15 Y81 40 # 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 Y81 C10 C9 DOUB Y N 1 Y81 C10 C11 SING Y N 2 Y81 C9 C8 SING Y N 3 Y81 C11 C12 DOUB Y N 4 Y81 C8 C7 DOUB Y N 5 Y81 C12 C7 SING Y N 6 Y81 C17 C18 DOUB Y N 7 Y81 C17 C16 SING Y N 8 Y81 C7 C6 SING N N 9 Y81 C18 C19 SING Y N 10 Y81 C16 C15 DOUB Y N 11 Y81 C6 C13 DOUB Y N 12 Y81 C6 C5 SING Y N 13 Y81 C19 N2 SING N N 14 Y81 C19 C14 DOUB Y N 15 Y81 C15 C14 SING Y N 16 Y81 N2 C SING N N 17 Y81 C13 C3 SING Y N 18 Y81 C5 N1 DOUB Y N 19 Y81 C14 N SING N N 20 Y81 C O DOUB N N 21 Y81 C C1 SING N N 22 Y81 C3 C4 DOUB Y N 23 Y81 C3 C2 SING N N 24 Y81 N1 C4 SING Y N 25 Y81 N C2 SING N N 26 Y81 N C1 SING N N 27 Y81 C2 O1 DOUB N N 28 Y81 C1 H1 SING N N 29 Y81 C1 H2 SING N N 30 Y81 C18 H3 SING N N 31 Y81 C17 H4 SING N N 32 Y81 C16 H5 SING N N 33 Y81 C15 H6 SING N N 34 Y81 N2 H7 SING N N 35 Y81 C13 H8 SING N N 36 Y81 C5 H9 SING N N 37 Y81 C4 H10 SING N N 38 Y81 C12 H11 SING N N 39 Y81 C11 H12 SING N N 40 Y81 C10 H13 SING N N 41 Y81 C9 H14 SING N N 42 Y81 C8 H15 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 Y81 SMILES ACDLabs 12.01 "O=C(N1CC(Nc2c1cccc2)=O)c3cncc(c3)c4ccccc4" Y81 InChI InChI 1.03 "InChI=1S/C20H15N3O2/c24-19-13-23(18-9-5-4-8-17(18)22-19)20(25)16-10-15(11-21-12-16)14-6-2-1-3-7-14/h1-12H,13H2,(H,22,24)" Y81 InChIKey InChI 1.03 JAGBWIHWQBQGAX-UHFFFAOYSA-N Y81 SMILES_CANONICAL CACTVS 3.385 "O=C1CN(C(=O)c2cncc(c2)c3ccccc3)c4ccccc4N1" Y81 SMILES CACTVS 3.385 "O=C1CN(C(=O)c2cncc(c2)c3ccccc3)c4ccccc4N1" Y81 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1ccc(cc1)c2cc(cnc2)C(=O)N3CC(=O)Nc4c3cccc4" Y81 SMILES "OpenEye OEToolkits" 1.9.2 "c1ccc(cc1)c2cc(cnc2)C(=O)N3CC(=O)Nc4c3cccc4" # 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 Y81 "SYSTEMATIC NAME" ACDLabs 12.01 "4-[(5-phenylpyridin-3-yl)carbonyl]-3,4-dihydroquinoxalin-2(1H)-one" Y81 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "4-(5-phenylpyridin-3-yl)carbonyl-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 Y81 "Create component" 2015-03-10 RCSB Y81 "Initial release" 2016-01-13 RCSB #