data_ZKW # _chem_comp.id ZKW _chem_comp.name "1-[(2,4-dichlorophenyl)methyl]pyrazole-3,5-dicarboxylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H8 Cl2 N2 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-12-03 _chem_comp.pdbx_modified_date 2015-08-14 _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 315.109 _chem_comp.one_letter_code ? _chem_comp.three_letter_code ZKW _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 4UCC _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 ZKW O3 O3 O 0 1 N N N 10.538 31.734 2.054 -0.580 -3.308 -0.771 O3 ZKW 1 ZKW C11 C11 C 0 1 N N N 10.192 32.136 0.913 -1.601 -2.836 -0.028 C11 ZKW 2 ZKW O2 O2 O 0 1 N N N 9.152 32.798 0.663 -2.266 -3.599 0.644 O2 ZKW 3 ZKW C7 C7 C 0 1 Y N N 11.154 31.788 -0.244 -1.910 -1.398 -0.031 C7 ZKW 4 ZKW C8 C8 C 0 1 Y N N 12.342 31.104 -0.137 -2.907 -0.774 0.673 C8 ZKW 5 ZKW C9 C9 C 0 1 Y N N 12.851 31.017 -1.433 -2.800 0.592 0.344 C9 ZKW 6 ZKW C10 C10 C 0 1 N N N 14.149 30.323 -1.857 -3.657 1.682 0.852 C10 ZKW 7 ZKW O1 O1 O 0 1 N N N 14.668 30.680 -2.951 -3.442 2.950 0.451 O1 ZKW 8 ZKW O O O 0 1 N N N 14.596 29.445 -1.077 -4.556 1.435 1.631 O ZKW 9 ZKW N1 N1 N 0 1 Y N N 12.038 31.614 -2.320 -1.794 0.719 -0.501 N1 ZKW 10 ZKW N N N 0 1 Y N N 10.996 32.085 -1.565 -1.254 -0.424 -0.732 N ZKW 11 ZKW C6 C6 C 0 1 N N N 9.946 32.849 -2.242 -0.109 -0.650 -1.618 C6 ZKW 12 ZKW C2 C2 C 0 1 Y N N 10.214 34.332 -2.343 1.169 -0.386 -0.864 C2 ZKW 13 ZKW C1 C1 C 0 1 Y N N 11.427 34.888 -1.932 1.877 -1.439 -0.317 C1 ZKW 14 ZKW C3 C3 C 0 1 Y N N 9.271 35.201 -2.884 1.636 0.908 -0.726 C3 ZKW 15 ZKW CL1 CL1 CL 0 0 N N N 7.800 34.566 -3.549 0.749 2.230 -1.419 CL1 ZKW 16 ZKW C4 C4 C 0 1 Y N N 9.483 36.560 -2.981 2.809 1.150 -0.034 C4 ZKW 17 ZKW C5 C5 C 0 1 Y N N 10.697 37.063 -2.572 3.515 0.096 0.518 C5 ZKW 18 ZKW CL CL CL 0 0 N N N 11.000 38.769 -2.724 4.988 0.398 1.386 CL ZKW 19 ZKW C C C 0 1 Y N N 11.677 36.244 -2.048 3.049 -1.199 0.375 C ZKW 20 ZKW H3 H3 H 0 1 N N N 9.893 32.008 2.696 -0.368 -4.247 -0.681 H3 ZKW 21 ZKW H8 H8 H 0 1 N N N 12.789 30.714 0.765 -3.622 -1.232 1.339 H8 ZKW 22 ZKW H1 H1 H 0 1 N N N 15.461 30.180 -3.104 -4.029 3.629 0.810 H1 ZKW 23 ZKW H61C H61C H 0 0 N N N 9.834 32.450 -3.261 -0.119 -1.682 -1.968 H61C ZKW 24 ZKW H62C H62C H 0 0 N N N 9.007 32.707 -1.688 -0.173 0.024 -2.473 H62C ZKW 25 ZKW HA HA H 0 1 N N N 12.187 34.245 -1.514 1.514 -2.451 -0.429 HA ZKW 26 ZKW H H H 0 1 N N N 12.625 36.655 -1.733 3.602 -2.022 0.803 H ZKW 27 ZKW H4 H4 H 0 1 N N N 8.715 37.214 -3.368 3.175 2.160 0.074 H4 ZKW 28 # 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 ZKW O3 C11 SING N N 1 ZKW C11 O2 DOUB N N 2 ZKW C11 C7 SING N N 3 ZKW C7 C8 DOUB Y N 4 ZKW C7 N SING Y N 5 ZKW C8 C9 SING Y N 6 ZKW C9 C10 SING N N 7 ZKW C9 N1 DOUB Y N 8 ZKW C10 O1 SING N N 9 ZKW C10 O DOUB N N 10 ZKW N1 N SING Y N 11 ZKW N C6 SING N N 12 ZKW C6 C2 SING N N 13 ZKW C2 C1 SING Y N 14 ZKW C2 C3 DOUB Y N 15 ZKW C1 C DOUB Y N 16 ZKW C3 CL1 SING N N 17 ZKW C3 C4 SING Y N 18 ZKW C4 C5 DOUB Y N 19 ZKW C5 CL SING N N 20 ZKW C5 C SING Y N 21 ZKW O3 H3 SING N N 22 ZKW C8 H8 SING N N 23 ZKW O1 H1 SING N N 24 ZKW C6 H61C SING N N 25 ZKW C6 H62C SING N N 26 ZKW C1 HA SING N N 27 ZKW C H SING N N 28 ZKW C4 H4 SING N N 29 # 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 ZKW SMILES ACDLabs 12.01 "O=C(O)c1cc(nn1Cc2c(Cl)cc(Cl)cc2)C(=O)O" ZKW InChI InChI 1.03 "InChI=1S/C12H8Cl2N2O4/c13-7-2-1-6(8(14)3-7)5-16-10(12(19)20)4-9(15-16)11(17)18/h1-4H,5H2,(H,17,18)(H,19,20)" ZKW InChIKey InChI 1.03 FIUGGBBCGGFVRL-UHFFFAOYSA-N ZKW SMILES_CANONICAL CACTVS 3.385 "OC(=O)c1cc(n(Cc2ccc(Cl)cc2Cl)n1)C(O)=O" ZKW SMILES CACTVS 3.385 "OC(=O)c1cc(n(Cc2ccc(Cl)cc2Cl)n1)C(O)=O" ZKW SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc(c(cc1Cl)Cl)Cn2c(cc(n2)C(=O)O)C(=O)O" ZKW SMILES "OpenEye OEToolkits" 1.7.6 "c1cc(c(cc1Cl)Cl)Cn2c(cc(n2)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 ZKW "SYSTEMATIC NAME" ACDLabs 12.01 "1-(2,4-dichlorobenzyl)-1H-pyrazole-3,5-dicarboxylic acid" ZKW "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "1-[(2,4-dichlorophenyl)methyl]pyrazole-3,5-dicarboxylic 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 ZKW "Create component" 2014-12-03 EBI ZKW "Initial release" 2015-08-19 RCSB #