data_4Z1 # _chem_comp.id 4Z1 _chem_comp.name "[2-(2,4-dichlorophenyl)hydrazinyl](oxo)acetic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H6 Cl2 N2 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-06-29 _chem_comp.pdbx_modified_date 2016-08-05 _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 249.051 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 4Z1 _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 5C9U _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 4Z1 C10 C1 C 0 1 Y N N 32.235 77.334 61.207 -2.053 -1.673 -0.000 C10 4Z1 1 4Z1 C13 C2 C 0 1 Y N N 32.331 75.580 62.879 -2.839 0.593 0.000 C13 4Z1 2 4Z1 O01 O1 O 0 1 N N N 38.957 79.835 63.454 4.071 -2.049 0.001 O01 4Z1 3 4Z1 C02 C3 C 0 1 N N N 37.761 79.875 64.104 4.301 -0.858 0.000 C02 4Z1 4 4Z1 O03 O2 O 0 1 N N N 37.626 79.439 65.256 5.572 -0.418 -0.000 O03 4Z1 5 4Z1 C04 C4 C 0 1 N N N 36.571 80.064 63.178 3.171 0.121 -0.000 C04 4Z1 6 4Z1 O05 O3 O 0 1 N N N 36.889 80.827 62.242 3.401 1.312 -0.001 O05 4Z1 7 4Z1 N06 N1 N 0 1 N N N 35.783 78.948 62.905 1.898 -0.320 0.000 N06 4Z1 8 4Z1 N07 N2 N 0 1 N N N 34.913 78.221 63.690 0.839 0.597 0.000 N07 4Z1 9 4Z1 C08 C5 C 0 1 Y N N 33.869 77.508 63.063 -0.482 0.139 0.000 C08 4Z1 10 4Z1 C09 C6 C 0 1 Y N N 33.264 78.003 61.872 -0.747 -1.224 -0.000 C09 4Z1 11 4Z1 C11 C7 C 0 1 Y N N 31.758 76.114 61.711 -3.098 -0.767 0.000 C11 4Z1 12 4Z1 CL12 CL1 CL 0 0 N N N 30.476 75.303 60.906 -4.738 -1.336 -0.000 CL12 4Z1 13 4Z1 C14 C8 C 0 1 Y N N 33.373 76.253 63.542 -1.534 1.048 0.000 C14 4Z1 14 4Z1 CL15 CL2 CL 0 0 N N N 34.045 75.581 64.966 -1.209 2.754 0.000 CL15 4Z1 15 4Z1 H1 H1 H 0 1 N N N 31.808 77.754 60.308 -2.259 -2.733 -0.005 H1 4Z1 16 4Z1 H2 H2 H 0 1 N N N 31.967 74.642 63.272 -3.657 1.298 -0.001 H2 4Z1 17 4Z1 H3 H3 H 0 1 N N N 38.457 79.100 65.566 6.269 -1.088 -0.000 H3 4Z1 18 4Z1 H4 H4 H 0 1 N N N 35.863 78.612 61.967 1.714 -1.273 0.001 H4 4Z1 19 4Z1 H5 H5 H 0 1 N N N 35.460 77.556 64.198 1.022 1.549 -0.000 H5 4Z1 20 4Z1 H6 H6 H 0 1 N N N 33.618 78.939 61.465 0.069 -1.932 0.000 H6 4Z1 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 4Z1 CL12 C11 SING N N 1 4Z1 C10 C11 DOUB Y N 2 4Z1 C10 C09 SING Y N 3 4Z1 C11 C13 SING Y N 4 4Z1 C09 C08 DOUB Y N 5 4Z1 O05 C04 DOUB N N 6 4Z1 C13 C14 DOUB Y N 7 4Z1 N06 C04 SING N N 8 4Z1 N06 N07 SING N N 9 4Z1 C08 C14 SING Y N 10 4Z1 C08 N07 SING N N 11 4Z1 C04 C02 SING N N 12 4Z1 O01 C02 DOUB N N 13 4Z1 C14 CL15 SING N N 14 4Z1 C02 O03 SING N N 15 4Z1 C10 H1 SING N N 16 4Z1 C13 H2 SING N N 17 4Z1 O03 H3 SING N N 18 4Z1 N06 H4 SING N N 19 4Z1 N07 H5 SING N N 20 4Z1 C09 H6 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 4Z1 SMILES ACDLabs 12.01 "c1c(cc(c(NNC(C(=O)O)=O)c1)Cl)Cl" 4Z1 InChI InChI 1.03 "InChI=1S/C8H6Cl2N2O3/c9-4-1-2-6(5(10)3-4)11-12-7(13)8(14)15/h1-3,11H,(H,12,13)(H,14,15)" 4Z1 InChIKey InChI 1.03 LEIUKVPEVMKZOI-UHFFFAOYSA-N 4Z1 SMILES_CANONICAL CACTVS 3.385 "OC(=O)C(=O)NNc1ccc(Cl)cc1Cl" 4Z1 SMILES CACTVS 3.385 "OC(=O)C(=O)NNc1ccc(Cl)cc1Cl" 4Z1 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1cc(c(cc1Cl)Cl)NNC(=O)C(=O)O" 4Z1 SMILES "OpenEye OEToolkits" 1.9.2 "c1cc(c(cc1Cl)Cl)NNC(=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 4Z1 "SYSTEMATIC NAME" ACDLabs 12.01 "[2-(2,4-dichlorophenyl)hydrazinyl](oxo)acetic acid" 4Z1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "2-[2-(2,4-dichlorophenyl)hydrazinyl]-2-oxidanylidene-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 4Z1 "Create component" 2015-06-29 RCSB 4Z1 "Initial release" 2016-08-10 RCSB #