data_CFA # _chem_comp.id CFA _chem_comp.name "(2,4-DICHLOROPHENOXY)ACETIC ACID" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H6 Cl2 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "2,4-DICHLOROPHENOXYACETIC ACID" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2001-12-05 _chem_comp.pdbx_modified_date 2021-03-13 _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 221.037 _chem_comp.one_letter_code ? _chem_comp.three_letter_code CFA _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1GQX _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 CFA C1 C1 C 0 1 N N N -3.591 5.653 -4.112 0.637 0.000 3.714 C1 CFA 1 CFA C2 C2 C 0 1 N N N -2.304 5.317 -3.388 0.908 -0.000 2.232 C2 CFA 2 CFA "C1'" "C1'" C 0 1 Y N N 0.031 5.671 -3.411 -0.023 0.001 0.196 "C1'" CFA 3 CFA "C2'" "C2'" C 0 1 Y N N 1.156 6.290 -3.955 -1.037 -0.002 -0.751 "C2'" CFA 4 CFA "C3'" "C3'" C 0 1 Y N N 2.376 6.239 -3.342 -0.722 0.002 -2.097 "C3'" CFA 5 CFA "C4'" "C4'" C 0 1 Y N N 2.510 5.565 -2.156 0.601 0.000 -2.499 "C4'" CFA 6 CFA "C5'" "C5'" C 0 1 Y N N 1.428 4.932 -1.604 1.613 -0.001 -1.554 "C5'" CFA 7 CFA CL3 CL3 CL 0 0 N N N 0.994 7.151 -5.451 -2.698 -0.000 -0.248 CL3 CFA 8 CFA "C6'" "C6'" C 0 1 Y N N 0.207 4.979 -2.224 1.302 -0.000 -0.208 "C6'" CFA 9 CFA O1 O1 O 0 1 N N N -3.672 5.103 -5.232 1.659 -0.001 4.584 O1 CFA 10 CFA O2 O2 O 0 1 N N N -4.422 6.420 -3.601 -0.501 0.001 4.120 O2 CFA 11 CFA "O1'" "O1'" O 0 1 N N N -1.142 5.791 -4.085 -0.330 0.001 1.521 "O1'" CFA 12 CFA CL4 CL4 CL 0 0 N N N 4.042 5.532 -1.343 0.995 0.000 -4.190 CL4 CFA 13 CFA H2C1 1H2C H 0 0 N N N -2.232 4.223 -3.185 1.480 0.889 1.967 H2C1 CFA 14 CFA H2C2 2H2C H 0 0 N N N -2.324 5.693 -2.339 1.478 -0.891 1.967 H2C2 CFA 15 CFA "H3'" "H3'" H 0 1 N N N 3.248 6.737 -3.799 -1.510 0.003 -2.836 "H3'" CFA 16 CFA "H5'" "H5'" H 0 1 N N N 1.540 4.381 -0.655 2.646 -0.002 -1.870 "H5'" CFA 17 CFA "H6'" "H6'" H 0 1 N N N -0.651 4.456 -1.770 2.092 -0.001 0.528 "H6'" CFA 18 CFA H1 H1 H 0 1 N N N -4.479 5.313 -5.686 1.485 -0.001 5.535 H1 CFA 19 # # 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 CFA C1 C2 SING N N 1 CFA C1 O1 SING N N 2 CFA C1 O2 DOUB N N 3 CFA C2 "O1'" SING N N 4 CFA C2 H2C1 SING N N 5 CFA C2 H2C2 SING N N 6 CFA "C1'" "C2'" DOUB Y N 7 CFA "C1'" "C6'" SING Y N 8 CFA "C1'" "O1'" SING N N 9 CFA "C2'" "C3'" SING Y N 10 CFA "C2'" CL3 SING N N 11 CFA "C3'" "C4'" DOUB Y N 12 CFA "C3'" "H3'" SING N N 13 CFA "C4'" "C5'" SING Y N 14 CFA "C4'" CL4 SING N N 15 CFA "C5'" "C6'" DOUB Y N 16 CFA "C5'" "H5'" SING N N 17 CFA "C6'" "H6'" SING N N 18 CFA O1 H1 SING N N 19 # # 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 CFA SMILES ACDLabs 10.04 "Clc1cc(Cl)ccc1OCC(=O)O" CFA SMILES_CANONICAL CACTVS 3.341 "OC(=O)COc1ccc(Cl)cc1Cl" CFA SMILES CACTVS 3.341 "OC(=O)COc1ccc(Cl)cc1Cl" CFA SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc(c(cc1Cl)Cl)OCC(=O)O" CFA SMILES "OpenEye OEToolkits" 1.5.0 "c1cc(c(cc1Cl)Cl)OCC(=O)O" CFA InChI InChI 1.03 "InChI=1S/C8H6Cl2O3/c9-5-1-2-7(6(10)3-5)13-4-8(11)12/h1-3H,4H2,(H,11,12)" CFA InChIKey InChI 1.03 OVSKIKFHRZPJSS-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 CFA "SYSTEMATIC NAME" ACDLabs 10.04 "(2,4-dichlorophenoxy)acetic acid" CFA "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-(2,4-dichlorophenoxy)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 CFA "Create component" 2001-12-05 EBI CFA "Modify descriptor" 2011-06-04 RCSB CFA "Modify synonyms" 2021-03-13 RCSB # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id CFA _pdbx_chem_comp_synonyms.name "2,4-DICHLOROPHENOXYACETIC ACID" _pdbx_chem_comp_synonyms.provenance PDB _pdbx_chem_comp_synonyms.type ? ##