data_7JM # _chem_comp.id 7JM _chem_comp.name "6-(2-methylpyridin-3-yl)-8-oxidanyl-3~{H}-quinazolin-4-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H11 N3 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "8-hydroxy-6-(2-methylpyridin-3-yl)-3H-quinazolin-4-one" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-11-02 _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 253.256 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7JM _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 5P9V _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 7JM C4 C1 C 0 1 Y N N 2.112 13.409 26.364 1.193 1.865 0.264 C4 7JM 1 7JM C6 C2 C 0 1 Y N N -0.290 13.160 26.248 1.551 -0.501 -0.172 C6 7JM 2 7JM C7 C3 C 0 1 Y N N 0.958 12.657 26.640 2.072 0.786 0.088 C7 7JM 3 7JM C13 C4 C 0 1 Y N N 0.703 16.375 24.480 -2.149 0.182 -0.151 C13 7JM 4 7JM C15 C5 C 0 1 Y N N 1.381 18.688 24.300 -4.283 0.709 -1.086 C15 7JM 5 7JM C1 C6 C 0 1 Y N N -0.395 14.349 25.517 0.175 -0.695 -0.254 C1 7JM 6 7JM C2 C7 C 0 1 Y N N 0.748 15.095 25.212 -0.682 0.382 -0.065 C2 7JM 7 7JM C3 C8 C 0 1 Y N N 2.004 14.585 25.639 -0.167 1.658 0.187 C3 7JM 8 7JM O5 O1 O 0 1 N N N 3.306 12.920 26.804 1.681 3.108 0.516 O5 7JM 9 7JM N8 N1 N 0 1 N N N 1.119 11.492 27.354 3.416 0.948 0.161 N8 7JM 10 7JM C9 C9 C 0 1 N N N 0.024 10.803 27.642 4.233 -0.048 -0.002 C9 7JM 11 7JM N10 N2 N 0 1 N N N -1.219 11.222 27.286 3.821 -1.319 -0.256 N10 7JM 12 7JM C11 C10 C 0 1 N N N -1.475 12.378 26.607 2.502 -1.608 -0.353 C11 7JM 13 7JM O12 O2 O 0 1 N N N -2.651 12.724 26.391 2.119 -2.741 -0.580 O12 7JM 14 7JM C14 C11 C 0 1 Y N N 1.412 17.490 24.971 -2.918 0.934 -1.044 C14 7JM 15 7JM C16 C12 C 0 1 Y N N 0.665 18.787 23.170 -4.838 -0.244 -0.251 C16 7JM 16 7JM N17 N3 N 0 1 Y N N -0.059 17.750 22.658 -4.085 -0.947 0.573 N17 7JM 17 7JM C18 C13 C 0 1 Y N N -0.023 16.540 23.280 -2.783 -0.764 0.652 C18 7JM 18 7JM C19 C14 C 0 1 N N N -0.793 15.451 22.601 -1.971 -1.585 1.621 C19 7JM 19 7JM H1 H1 H 0 1 N N N 1.927 19.540 24.678 -4.908 1.272 -1.763 H1 7JM 20 7JM H2 H2 H 0 1 N N N -1.364 14.692 25.187 -0.224 -1.679 -0.454 H2 7JM 21 7JM H3 H3 H 0 1 N N N 2.902 15.131 25.391 -0.843 2.490 0.323 H3 7JM 22 7JM H4 H4 H 0 1 N N N 3.162 12.109 27.277 1.851 3.632 -0.279 H4 7JM 23 7JM H5 H5 H 0 1 N N N 0.123 9.872 28.181 5.294 0.142 0.068 H5 7JM 24 7JM H6 H6 H 0 1 N N N -1.997 10.646 27.538 4.477 -2.023 -0.369 H6 7JM 25 7JM H7 H7 H 0 1 N N N 1.984 17.402 25.883 -2.458 1.672 -1.684 H7 7JM 26 7JM H8 H8 H 0 1 N N N 0.661 19.729 22.642 -5.902 -0.422 -0.281 H8 7JM 27 7JM H9 H9 H 0 1 N N N -1.263 15.848 21.689 -1.552 -2.448 1.104 H9 7JM 28 7JM H10 H10 H 0 1 N N N -0.110 14.631 22.334 -1.163 -0.976 2.025 H10 7JM 29 7JM H11 H11 H 0 1 N N N -1.571 15.074 23.281 -2.612 -1.925 2.435 H11 7JM 30 # # 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 7JM C19 C18 SING N N 1 7JM N17 C16 DOUB Y N 2 7JM N17 C18 SING Y N 3 7JM C16 C15 SING Y N 4 7JM C18 C13 DOUB Y N 5 7JM C15 C14 DOUB Y N 6 7JM C13 C14 SING Y N 7 7JM C13 C2 SING N N 8 7JM C2 C1 DOUB Y N 9 7JM C2 C3 SING Y N 10 7JM C1 C6 SING Y N 11 7JM C3 C4 DOUB Y N 12 7JM C6 C11 SING N N 13 7JM C6 C7 DOUB Y N 14 7JM C4 C7 SING Y N 15 7JM C4 O5 SING N N 16 7JM O12 C11 DOUB N N 17 7JM C11 N10 SING N N 18 7JM C7 N8 SING N N 19 7JM N10 C9 SING N N 20 7JM N8 C9 DOUB N N 21 7JM C15 H1 SING N N 22 7JM C1 H2 SING N N 23 7JM C3 H3 SING N N 24 7JM O5 H4 SING N N 25 7JM C9 H5 SING N N 26 7JM N10 H6 SING N N 27 7JM C14 H7 SING N N 28 7JM C16 H8 SING N N 29 7JM C19 H9 SING N N 30 7JM C19 H10 SING N N 31 7JM C19 H11 SING N N 32 # # 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 7JM InChI InChI 1.03 "InChI=1S/C14H11N3O2/c1-8-10(3-2-4-15-8)9-5-11-13(12(18)6-9)16-7-17-14(11)19/h2-7,18H,1H3,(H,16,17,19)" 7JM InChIKey InChI 1.03 VPSVVKQCDRXIFW-UHFFFAOYSA-N 7JM SMILES_CANONICAL CACTVS 3.385 "Cc1ncccc1c2cc(O)c3N=CNC(=O)c3c2" 7JM SMILES CACTVS 3.385 "Cc1ncccc1c2cc(O)c3N=CNC(=O)c3c2" 7JM SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1c(cccn1)c2cc3c(c(c2)O)N=CNC3=O" 7JM SMILES "OpenEye OEToolkits" 2.0.6 "Cc1c(cccn1)c2cc3c(c(c2)O)N=CNC3=O" # _pdbx_chem_comp_identifier.comp_id 7JM _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "6-(2-methylpyridin-3-yl)-8-oxidanyl-3~{H}-quinazolin-4-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 7JM "Create component" 2016-11-02 RCSB 7JM "Initial release" 2017-11-22 RCSB 7JM "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 7JM _pdbx_chem_comp_synonyms.name "8-hydroxy-6-(2-methylpyridin-3-yl)-3H-quinazolin-4-one" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##