data_CKA # _chem_comp.id CKA _chem_comp.name "7-Chlorokynurenic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H6 Cl N O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms 7-CKA _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-07-02 _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 223.613 _chem_comp.one_letter_code ? _chem_comp.three_letter_code CKA _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 5CC2 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # # 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 CKA C4 C1 C 0 1 Y N N 13.481 4.017 23.714 1.542 -1.803 0.005 C4 CKA 1 CKA C5 C2 C 0 1 Y N N 14.829 3.858 23.427 2.714 -1.103 0.004 C5 CKA 2 CKA C6 C3 C 0 1 Y N N 15.590 5.001 23.106 2.707 0.287 0.001 C6 CKA 3 CKA C7 C4 C 0 1 Y N N 15.043 6.273 23.066 1.518 0.985 -0.001 C7 CKA 4 CKA C8 C5 C 0 1 Y N N 13.669 6.423 23.360 0.311 0.291 -0.001 C8 CKA 5 CKA C9 C6 C 0 1 N N N 11.761 7.859 23.606 -2.082 0.291 -0.003 C9 CKA 6 CKA C10 C7 C 0 1 N N N 11.313 9.338 23.520 -3.340 1.073 0.001 C10 CKA 7 CKA N1 N1 N 0 1 N N N 13.075 7.659 23.335 -0.891 0.959 -0.003 N1 CKA 8 CKA C3 C8 C 0 1 Y N N 12.875 5.291 23.688 0.326 -1.117 -0.003 C3 CKA 9 CKA C1 C9 C 0 1 N N N 10.938 6.808 23.931 -2.152 -1.064 0.001 C1 CKA 10 CKA C2 C10 C 0 1 N N N 11.429 5.445 23.996 -0.959 -1.836 -0.002 C2 CKA 11 CKA O1 O1 O 0 1 N N N 10.716 4.467 24.283 -0.998 -3.054 -0.004 O1 CKA 12 CKA CL1 CL1 CL 0 0 N N N 17.293 4.803 22.744 4.211 1.154 0.001 CL1 CKA 13 CKA O2 O2 O 0 1 N N N 12.230 10.137 23.209 -3.301 2.287 -0.002 O2 CKA 14 CKA O3 O3 O 0 1 N N N 10.114 9.575 23.772 -4.528 0.438 0.007 O3 CKA 15 CKA H1 H1 H 0 1 N N N 12.885 3.151 23.962 1.555 -2.883 0.007 H1 CKA 16 CKA H2 H2 H 0 1 N N N 15.286 2.880 23.449 3.655 -1.634 0.005 H2 CKA 17 CKA H3 H3 H 0 1 N N N 15.652 7.129 22.816 1.523 2.065 -0.003 H3 CKA 18 CKA H4 H4 H 0 1 N N N 9.897 7.002 24.144 -3.113 -1.555 0.005 H4 CKA 19 CKA H6 H6 H 0 1 N N N 9.953 10.508 23.697 -5.321 0.990 0.009 H6 CKA 20 CKA H7 H7 H 0 1 N N N 13.639 8.452 23.106 -0.892 1.929 -0.005 H7 CKA 21 # # 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 CKA CL1 C6 SING N N 1 CKA C7 C6 DOUB Y N 2 CKA C7 C8 SING Y N 3 CKA C6 C5 SING Y N 4 CKA O2 C10 DOUB N N 5 CKA N1 C8 SING N N 6 CKA N1 C9 SING N N 7 CKA C8 C3 DOUB Y N 8 CKA C5 C4 DOUB Y N 9 CKA C10 C9 SING N N 10 CKA C10 O3 SING N N 11 CKA C9 C1 DOUB N N 12 CKA C3 C4 SING Y N 13 CKA C3 C2 SING N N 14 CKA C1 C2 SING N N 15 CKA C2 O1 DOUB N N 16 CKA C4 H1 SING N N 17 CKA C5 H2 SING N N 18 CKA C7 H3 SING N N 19 CKA C1 H4 SING N N 20 CKA O3 H6 SING N N 21 CKA N1 H7 SING N N 22 # # 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 CKA SMILES ACDLabs 12.01 "c1cc(cc2c1C(C=C(C(O)=O)N2)=O)Cl" CKA InChI InChI 1.03 "InChI=1S/C10H6ClNO3/c11-5-1-2-6-7(3-5)12-8(10(14)15)4-9(6)13/h1-4H,(H,12,13)(H,14,15)" CKA InChIKey InChI 1.03 UAWVRVFHMOSAPU-UHFFFAOYSA-N CKA SMILES_CANONICAL CACTVS 3.385 "OC(=O)C1=CC(=O)c2ccc(Cl)cc2N1" CKA SMILES CACTVS 3.385 "OC(=O)C1=CC(=O)c2ccc(Cl)cc2N1" CKA SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1cc2c(cc1Cl)NC(=CC2=O)C(=O)O" CKA SMILES "OpenEye OEToolkits" 1.9.2 "c1cc2c(cc1Cl)NC(=CC2=O)C(=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 CKA "SYSTEMATIC NAME" ACDLabs 12.01 "7-chloro-4-oxo-1,4-dihydroquinoline-2-carboxylic acid" CKA "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "7-chloranyl-4-oxidanylidene-1H-quinoline-2-carboxylic 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 CKA "Create component" 2015-07-02 EBI CKA "Initial release" 2015-12-29 RCSB CKA "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id CKA _pdbx_chem_comp_synonyms.name 7-CKA _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##