data_KKG # _chem_comp.id KKG _chem_comp.name "(4-oxoquinazolin-3(4H)-yl)acetic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H8 N2 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-12-21 _chem_comp.pdbx_modified_date 2018-12-28 _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 204.182 _chem_comp.one_letter_code ? _chem_comp.three_letter_code KKG _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 6NFT _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 KKG C1 C1 C 0 1 N N N 21.161 46.451 -14.804 3.122 0.003 -0.353 C1 KKG 1 KKG C2 C2 C 0 1 N N N 20.678 43.301 -16.122 0.447 -1.582 0.493 C2 KKG 2 KKG C3 C3 C 0 1 Y N N 22.232 42.420 -17.531 -1.717 -0.891 0.029 C3 KKG 3 KKG C4 C4 C 0 1 Y N N 22.551 41.506 -18.531 -3.048 -1.193 -0.265 C4 KKG 4 KKG C5 C5 C 0 1 Y N N 23.849 41.437 -19.023 -3.953 -0.172 -0.451 C5 KKG 5 KKG C6 C6 C 0 1 Y N N 24.819 42.282 -18.543 -3.560 1.156 -0.350 C6 KKG 6 KKG O1 O1 O 0 1 N N N 21.332 47.338 -13.938 4.447 0.208 -0.307 O1 KKG 7 KKG O2 O2 O 0 1 N N N 23.690 44.916 -15.373 0.498 1.888 0.537 O2 KKG 8 KKG N1 N1 N 0 1 N N N 20.915 42.483 -17.083 -0.791 -1.864 0.220 N1 KKG 9 KKG C9 C7 C 0 1 N N N 22.911 44.160 -15.908 0.090 0.746 0.435 C9 KKG 10 KKG N N2 N 0 1 N N N 21.581 44.107 -15.501 0.916 -0.313 0.609 N KKG 11 KKG C C8 C 0 1 N N N 21.167 44.975 -14.401 2.328 -0.087 0.925 C KKG 12 KKG O O3 O 0 1 N N N 21.097 46.655 -16.041 2.563 -0.105 -1.419 O KKG 13 KKG C8 C9 C 0 1 Y N N 23.231 43.251 -17.018 -1.320 0.461 0.131 C8 KKG 14 KKG C7 C10 C 0 1 Y N N 24.527 43.192 -17.547 -2.252 1.479 -0.061 C7 KKG 15 KKG H1 H1 H 0 1 N N N 19.658 43.355 -15.771 1.138 -2.399 0.639 H1 KKG 16 KKG H2 H2 H 0 1 N N N 21.789 40.850 -18.925 -3.365 -2.222 -0.345 H2 KKG 17 KKG H3 H3 H 0 1 N N N 24.096 40.715 -19.787 -4.983 -0.408 -0.678 H3 KKG 18 KKG H4 H4 H 0 1 N N N 25.819 42.234 -18.948 -4.285 1.942 -0.501 H4 KKG 19 KKG H5 H5 H 0 1 N N N 21.405 48.185 -14.362 4.913 0.258 -1.153 H5 KKG 20 KKG H6 H6 H 0 1 N N N 20.153 44.689 -14.086 2.703 -0.915 1.528 H6 KKG 21 KKG H7 H7 H 0 1 N N N 21.864 44.840 -13.561 2.432 0.843 1.483 H7 KKG 22 KKG H8 H8 H 0 1 N N N 25.294 43.856 -17.177 -1.951 2.513 0.016 H8 KKG 23 # 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 KKG C5 C6 DOUB Y N 1 KKG C5 C4 SING Y N 2 KKG C6 C7 SING Y N 3 KKG C4 C3 DOUB Y N 4 KKG C7 C8 DOUB Y N 5 KKG C3 N1 SING N N 6 KKG C3 C8 SING Y N 7 KKG N1 C2 DOUB N N 8 KKG C8 C9 SING N N 9 KKG C2 N SING N N 10 KKG O C1 DOUB N N 11 KKG C9 N SING N N 12 KKG C9 O2 DOUB N N 13 KKG N C SING N N 14 KKG C1 C SING N N 15 KKG C1 O1 SING N N 16 KKG C2 H1 SING N N 17 KKG C4 H2 SING N N 18 KKG C5 H3 SING N N 19 KKG C6 H4 SING N N 20 KKG O1 H5 SING N N 21 KKG C H6 SING N N 22 KKG C H7 SING N N 23 KKG C7 H8 SING N N 24 # 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 KKG SMILES ACDLabs 12.01 "C(CN1C=Nc2c(C1=O)cccc2)(O)=O" KKG InChI InChI 1.03 "InChI=1S/C10H8N2O3/c13-9(14)5-12-6-11-8-4-2-1-3-7(8)10(12)15/h1-4,6H,5H2,(H,13,14)" KKG InChIKey InChI 1.03 BBBICQPTZBHLBM-UHFFFAOYSA-N KKG SMILES_CANONICAL CACTVS 3.385 "OC(=O)CN1C=Nc2ccccc2C1=O" KKG SMILES CACTVS 3.385 "OC(=O)CN1C=Nc2ccccc2C1=O" KKG SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc2c(c1)C(=O)N(C=N2)CC(=O)O" KKG SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc2c(c1)C(=O)N(C=N2)CC(=O)O" # 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 KKG "SYSTEMATIC NAME" ACDLabs 12.01 "(4-oxoquinazolin-3(4H)-yl)acetic acid" KKG "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2-(4-oxidanylidenequinazolin-3-yl)ethanoic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site KKG "Create component" 2018-12-21 RCSB KKG "Initial release" 2019-01-02 RCSB #