data_38D # _chem_comp.id 38D _chem_comp.name "N'-[(E)-(2,4-dichlorophenyl)methylidene]-3,4-dihydroxybenzohydrazide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H10 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 2014-07-03 _chem_comp.pdbx_modified_date 2015-08-21 _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 325.147 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 38D _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 4TR9 _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 38D N12 N1 N 0 1 N N N -8.887 -15.870 28.692 -0.395 -0.311 -0.005 N12 38D 1 38D C13 C1 C 0 1 N N N -9.936 -15.123 28.904 -1.294 -1.248 -0.003 C13 38D 2 38D C15 C2 C 0 1 Y N N -11.217 -16.796 30.310 -3.695 -1.902 0.001 C15 38D 3 38D C17 C3 C 0 1 Y N N -13.139 -16.086 31.571 -5.416 -0.235 0.005 C17 38D 4 38D C20 C4 C 0 1 Y N N -11.930 -14.503 30.241 -3.119 0.445 -0.004 C20 38D 5 38D C01 C5 C 0 1 Y N N -6.129 -13.948 26.231 4.300 0.983 -0.022 C01 38D 6 38D C02 C6 C 0 1 Y N N -5.297 -13.188 25.428 5.640 0.648 -0.022 C02 38D 7 38D O03 O1 O 0 1 N N N -5.333 -11.784 25.507 6.585 1.626 -0.030 O03 38D 8 38D C04 C7 C 0 1 Y N N -4.431 -13.817 24.551 6.023 -0.692 -0.015 C04 38D 9 38D C05 C8 C 0 1 Y N N -4.401 -15.202 24.481 5.062 -1.693 -0.007 C05 38D 10 38D C06 C9 C 0 1 Y N N -5.234 -15.967 25.286 3.723 -1.365 -0.006 C06 38D 11 38D O07 O2 O 0 1 N N N -3.583 -13.048 23.731 7.341 -1.020 -0.016 O07 38D 12 38D C08 C10 C 0 1 Y N N -6.097 -15.332 26.163 3.331 -0.024 -0.008 C08 38D 13 38D C09 C11 C 0 1 N N N -7.029 -16.111 27.065 1.898 0.327 -0.007 C09 38D 14 38D O10 O3 O 0 1 N N N -6.980 -17.323 27.141 1.559 1.495 -0.009 O10 38D 15 38D N11 N2 N 0 1 N N N -7.959 -15.347 27.815 0.965 -0.645 -0.005 N11 38D 16 38D C14 C12 C 0 1 Y N N -11.056 -15.500 29.844 -2.725 -0.896 -0.002 C14 38D 17 38D C16 C13 C 0 1 Y N N -12.262 -17.087 31.175 -5.032 -1.566 0.002 C16 38D 18 38D CL1 CL1 CL 0 0 N N N -14.454 -16.445 32.657 -7.102 0.178 0.007 CL1 38D 19 38D C19 C14 C 0 1 Y N N -12.973 -14.792 31.104 -4.461 0.767 0.008 C19 38D 20 38D CL2 CL2 CL 0 0 N N N -11.707 -12.880 29.641 -1.922 1.703 -0.000 CL2 38D 21 38D H1 H1 H 0 1 N N N -10.007 -14.183 28.378 -0.992 -2.285 -0.001 H1 38D 22 38D H2 H2 H 0 1 N N N -10.534 -17.573 30.002 -3.398 -2.940 -0.003 H2 38D 23 38D H3 H3 H 0 1 N N N -6.807 -13.460 26.915 4.002 2.021 -0.027 H3 38D 24 38D H4 H4 H 0 1 N N N -5.977 -11.519 26.153 6.860 1.914 0.852 H4 38D 25 38D H5 H5 H 0 1 N N N -3.724 -15.689 23.795 5.363 -2.730 -0.001 H5 38D 26 38D H6 H6 H 0 1 N N N -5.209 -17.045 25.229 2.976 -2.146 -0.000 H6 38D 27 38D H7 H7 H 0 1 N N N -3.728 -12.125 23.902 7.725 -1.109 0.867 H7 38D 28 38D H8 H8 H 0 1 N N N -7.941 -14.354 27.700 1.236 -1.577 -0.004 H8 38D 29 38D H9 H9 H 0 1 N N N -12.394 -18.094 31.541 -5.783 -2.343 -0.001 H9 38D 30 38D H10 H10 H 0 1 N N N -13.654 -14.013 31.412 -4.767 1.803 0.007 H10 38D 31 # 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 38D O07 C04 SING N N 1 38D C05 C04 DOUB Y N 2 38D C05 C06 SING Y N 3 38D C04 C02 SING Y N 4 38D C06 C08 DOUB Y N 5 38D C02 O03 SING N N 6 38D C02 C01 DOUB Y N 7 38D C08 C01 SING Y N 8 38D C08 C09 SING N N 9 38D C09 O10 DOUB N N 10 38D C09 N11 SING N N 11 38D N11 N12 SING N N 12 38D N12 C13 DOUB N E 13 38D C13 C14 SING N N 14 38D CL2 C20 SING N N 15 38D C14 C20 DOUB Y N 16 38D C14 C15 SING Y N 17 38D C20 C19 SING Y N 18 38D C15 C16 DOUB Y N 19 38D C19 C17 DOUB Y N 20 38D C16 C17 SING Y N 21 38D C17 CL1 SING N N 22 38D C13 H1 SING N N 23 38D C15 H2 SING N N 24 38D C01 H3 SING N N 25 38D O03 H4 SING N N 26 38D C05 H5 SING N N 27 38D C06 H6 SING N N 28 38D O07 H7 SING N N 29 38D N11 H8 SING N N 30 38D C16 H9 SING N N 31 38D C19 H10 SING N N 32 # 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 38D SMILES ACDLabs 12.01 "Clc2cc(Cl)ccc2/C=N/NC(=O)c1ccc(O)c(O)c1" 38D InChI InChI 1.03 "InChI=1S/C14H10Cl2N2O3/c15-10-3-1-9(11(16)6-10)7-17-18-14(21)8-2-4-12(19)13(20)5-8/h1-7,19-20H,(H,18,21)/b17-7+" 38D InChIKey InChI 1.03 ISRFJSGSMHRMSJ-REZTVBANSA-N 38D SMILES_CANONICAL CACTVS 3.385 "Oc1ccc(cc1O)C(=O)N\N=C\c2ccc(Cl)cc2Cl" 38D SMILES CACTVS 3.385 "Oc1ccc(cc1O)C(=O)NN=Cc2ccc(Cl)cc2Cl" 38D SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1cc(c(cc1C(=O)N/N=C/c2ccc(cc2Cl)Cl)O)O" 38D SMILES "OpenEye OEToolkits" 1.9.2 "c1cc(c(cc1C(=O)NN=Cc2ccc(cc2Cl)Cl)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 38D "SYSTEMATIC NAME" ACDLabs 12.01 "N'-[(E)-(2,4-dichlorophenyl)methylidene]-3,4-dihydroxybenzohydrazide" 38D "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "N-[(E)-(2,4-dichlorophenyl)methylideneamino]-3,4-bis(oxidanyl)benzamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 38D "Create component" 2014-07-03 RCSB 38D "Modify descriptor" 2014-09-05 RCSB 38D "Initial release" 2015-08-26 RCSB #