data_34Z # _chem_comp.id 34Z _chem_comp.name 3,4-dichlorobenzoate _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C7 H4 Cl2 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2007-10-29 _chem_comp.pdbx_modified_date 2011-06-04 _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 191.011 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 34Z _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 2QVY _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 34Z CL4 CL4 CL 0 0 N N N 12.661 -46.050 -4.699 -2.907 1.041 -0.002 CL4 34Z 1 34Z C4 C4 C 0 1 Y N N 11.327 -46.808 -3.830 -1.199 0.731 -0.002 C4 34Z 2 34Z C5 C5 C 0 1 Y N N 10.032 -46.301 -3.952 -0.306 1.790 0.002 C5 34Z 3 34Z C6 C6 C 0 1 Y N N 9.017 -46.898 -3.255 1.052 1.550 0.002 C6 34Z 4 34Z C3 C3 C 0 1 Y N N 11.719 -47.880 -3.064 -0.734 -0.575 0.000 C3 34Z 5 34Z CL3 CL3 CL 0 0 N N N 13.511 -48.389 -3.000 -1.861 -1.896 0.002 CL3 34Z 6 34Z C2 C2 C 0 1 Y N N 10.685 -48.484 -2.381 0.622 -0.827 0.001 C2 34Z 7 34Z C1 C1 C 0 1 Y N N 9.381 -47.980 -2.476 1.527 0.237 -0.001 C1 34Z 8 34Z C C C 0 1 N N N 8.292 -48.669 -1.729 2.980 -0.025 -0.001 C 34Z 9 34Z O2 O2 O 0 1 N N N 7.134 -48.284 -1.965 3.765 0.902 0.002 O2 34Z 10 34Z O1 O1 O 0 1 N N N 8.562 -49.602 -0.932 3.435 -1.293 -0.004 O1 34Z 11 34Z H5 H5 H 0 1 N N N 9.834 -45.450 -4.587 -0.674 2.805 0.004 H5 34Z 12 34Z H6 H6 H 0 1 N N N 7.997 -46.546 -3.310 1.747 2.377 0.004 H6 34Z 13 34Z H2 H2 H 0 1 N N N 10.881 -49.352 -1.769 0.984 -1.845 0.003 H2 34Z 14 34Z H1 H1 H 0 1 N N N 7.758 -49.944 -0.560 4.395 -1.415 -0.004 H1 34Z 15 # 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 34Z CL4 C4 SING N N 1 34Z C4 C5 DOUB Y N 2 34Z C4 C3 SING Y N 3 34Z C5 C6 SING Y N 4 34Z C6 C1 DOUB Y N 5 34Z C3 CL3 SING N N 6 34Z C3 C2 DOUB Y N 7 34Z C2 C1 SING Y N 8 34Z C1 C SING N N 9 34Z C O2 DOUB N N 10 34Z C O1 SING N N 11 34Z C5 H5 SING N N 12 34Z C6 H6 SING N N 13 34Z C2 H2 SING N N 14 34Z O1 H1 SING N N 15 # 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 34Z SMILES ACDLabs 10.04 "Clc1ccc(C(=O)O)cc1Cl" 34Z SMILES_CANONICAL CACTVS 3.341 "OC(=O)c1ccc(Cl)c(Cl)c1" 34Z SMILES CACTVS 3.341 "OC(=O)c1ccc(Cl)c(Cl)c1" 34Z SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc(c(cc1C(=O)O)Cl)Cl" 34Z SMILES "OpenEye OEToolkits" 1.5.0 "c1cc(c(cc1C(=O)O)Cl)Cl" 34Z InChI InChI 1.03 "InChI=1S/C7H4Cl2O2/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3H,(H,10,11)" 34Z InChIKey InChI 1.03 VPHHJAOJUJHJKD-UHFFFAOYSA-N # 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 34Z "SYSTEMATIC NAME" ACDLabs 10.04 "3,4-dichlorobenzoic acid" 34Z "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "3,4-dichlorobenzoic 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 34Z "Create component" 2007-10-29 RCSB 34Z "Modify aromatic_flag" 2011-06-04 RCSB 34Z "Modify descriptor" 2011-06-04 RCSB #