data_KAY # _chem_comp.id KAY _chem_comp.name "4-methylbenzene-1,2-dicarboxylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H8 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-11-16 _chem_comp.pdbx_modified_date 2019-11-08 _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 180.157 _chem_comp.one_letter_code ? _chem_comp.three_letter_code KAY _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 6N0N _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 KAY C10 C1 C 0 1 N N N 5.914 0.643 -0.626 -0.784 1.656 0.097 C10 KAY 1 KAY C13 C2 C 0 1 Y N N 7.076 2.437 0.669 1.559 0.816 0.058 C13 KAY 2 KAY C01 C3 C 0 1 N N N 8.120 4.325 1.964 3.946 0.072 0.033 C01 KAY 3 KAY C02 C4 C 0 1 Y N N 8.219 3.001 1.213 2.468 -0.223 -0.004 C02 KAY 4 KAY C03 C5 C 0 1 Y N N 9.438 2.368 1.071 2.031 -1.532 -0.099 C03 KAY 5 KAY C04 C6 C 0 1 Y N N 9.543 1.175 0.387 0.678 -1.817 -0.133 C04 KAY 6 KAY C05 C7 C 0 1 Y N N 8.402 0.608 -0.166 -0.253 -0.783 -0.072 C05 KAY 7 KAY C06 C8 C 0 1 N N N 8.532 -0.727 -0.895 -1.700 -1.084 -0.102 C06 KAY 8 KAY C09 C9 C 0 1 Y N N 7.174 1.237 -0.009 0.192 0.548 0.031 C09 KAY 9 KAY O07 O1 O 0 1 N N N 9.386 -0.886 -1.799 -2.413 -0.552 -0.929 O07 KAY 10 KAY O08 O2 O 0 1 N N N 7.786 -1.679 -0.555 -2.228 -1.947 0.787 O08 KAY 11 KAY O11 O3 O 0 1 N N N 4.862 0.529 0.056 -0.358 2.933 0.056 O11 KAY 12 KAY O12 O4 O 0 1 N N N 5.950 0.303 -1.832 -1.971 1.414 0.184 O12 KAY 13 KAY H1 H1 H 0 1 N N N 6.120 2.929 0.774 1.907 1.836 0.133 H1 KAY 14 KAY H2 H2 H 0 1 N N N 7.931 4.129 3.030 4.291 0.072 1.067 H2 KAY 15 KAY H3 H3 H 0 1 N N N 9.064 4.880 1.855 4.483 -0.692 -0.530 H3 KAY 16 KAY H4 H4 H 0 1 N N N 7.294 4.921 1.548 4.132 1.050 -0.412 H4 KAY 17 KAY H5 H5 H 0 1 N N N 10.322 2.814 1.502 2.750 -2.336 -0.148 H5 KAY 18 KAY H6 H6 H 0 1 N N N 10.501 0.687 0.283 0.344 -2.841 -0.208 H6 KAY 19 KAY H7 H7 H 0 1 N N N 7.994 -2.446 -1.075 -3.179 -2.112 0.728 H7 KAY 20 KAY H8 H8 H 0 1 N N N 4.171 0.166 -0.485 -1.034 3.623 0.103 H8 KAY 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 KAY O12 C10 DOUB N N 1 KAY O07 C06 DOUB N N 2 KAY C06 O08 SING N N 3 KAY C06 C05 SING N N 4 KAY C10 C09 SING N N 5 KAY C10 O11 SING N N 6 KAY C05 C09 DOUB Y N 7 KAY C05 C04 SING Y N 8 KAY C09 C13 SING Y N 9 KAY C04 C03 DOUB Y N 10 KAY C13 C02 DOUB Y N 11 KAY C03 C02 SING Y N 12 KAY C02 C01 SING N N 13 KAY C13 H1 SING N N 14 KAY C01 H2 SING N N 15 KAY C01 H3 SING N N 16 KAY C01 H4 SING N N 17 KAY C03 H5 SING N N 18 KAY C04 H6 SING N N 19 KAY O08 H7 SING N N 20 KAY O11 H8 SING N N 21 # # 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 KAY SMILES ACDLabs 12.01 "C(c1cc(C)ccc1C(O)=O)(O)=O" KAY InChI InChI 1.03 "InChI=1S/C9H8O4/c1-5-2-3-6(8(10)11)7(4-5)9(12)13/h2-4H,1H3,(H,10,11)(H,12,13)" KAY InChIKey InChI 1.03 CWJJAFQCTXFSTA-UHFFFAOYSA-N KAY SMILES_CANONICAL CACTVS 3.385 "Cc1ccc(C(O)=O)c(c1)C(O)=O" KAY SMILES CACTVS 3.385 "Cc1ccc(C(O)=O)c(c1)C(O)=O" KAY SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1ccc(c(c1)C(=O)O)C(=O)O" KAY SMILES "OpenEye OEToolkits" 2.0.6 "Cc1ccc(c(c1)C(=O)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 KAY "SYSTEMATIC NAME" ACDLabs 12.01 "4-methylbenzene-1,2-dicarboxylic acid" KAY "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "4-methylphthalic 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 KAY "Create component" 2018-11-16 RCSB KAY "Initial release" 2019-11-13 RCSB ##