data_D3M # _chem_comp.id D3M _chem_comp.name "3,6-dichloro-2-methoxybenzoic 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 Dicamba _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-02-20 _chem_comp.pdbx_modified_date 2020-06-17 _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 D3M _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 3GB4 _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 D3M CL1 CL1 CL 0 0 N N N -56.536 -52.738 8.275 -3.343 0.540 -0.130 CL1 D3M 1 D3M CL2 CL2 CL 0 0 N N N -56.194 -48.903 3.288 2.852 1.339 0.140 CL2 D3M 2 D3M C1 C1 C 0 1 Y N N -55.014 -50.699 5.055 0.606 -0.176 -0.108 C1 D3M 3 D3M O1 O1 O 0 1 N N N -52.991 -49.584 4.686 1.885 -2.014 0.870 O1 D3M 4 D3M C2 C2 C 0 1 Y N N -56.190 -49.975 4.650 1.133 1.108 0.063 C2 D3M 5 D3M O2 O2 O 0 1 N N N -53.499 -51.353 3.380 1.905 -1.682 -1.325 O2 D3M 6 D3M C3 C3 C 0 1 Y N N -57.411 -50.119 5.355 0.285 2.191 0.171 C3 D3M 7 D3M O3 O3 O 0 1 N N N -53.983 -52.307 6.642 -1.308 -1.592 -0.335 O3 D3M 8 D3M C4 C4 C 0 1 Y N N -57.494 -50.975 6.475 -1.087 2.013 0.112 C4 D3M 9 D3M C5 C5 C 0 1 Y N N -56.357 -51.707 6.903 -1.621 0.749 -0.057 C5 D3M 10 D3M C6 C6 C 0 1 Y N N -55.109 -51.573 6.206 -0.784 -0.351 -0.169 C6 D3M 11 D3M C7 C7 C 0 1 N N N -53.726 -50.540 4.312 1.505 -1.336 -0.231 C7 D3M 12 D3M C8 C8 C 0 1 N N N -53.244 -51.594 7.671 -1.594 -2.339 0.850 C8 D3M 13 D3M HO1 HO1 H 0 1 N N N -52.208 -49.556 4.148 2.476 -2.768 0.739 HO1 D3M 14 D3M H3 H3 H 0 1 N N N -58.284 -49.570 5.033 0.693 3.182 0.304 H3 D3M 15 D3M H4 H4 H 0 1 N N N -58.428 -51.073 7.008 -1.743 2.866 0.199 H4 D3M 16 D3M H8 H8 H 0 1 N N N -52.215 -51.414 7.326 -2.007 -3.310 0.576 H8 D3M 17 D3M H8A H8A H 0 1 N N N -53.736 -50.632 7.875 -0.675 -2.483 1.419 H8A D3M 18 D3M H8B H8B H 0 1 N N N -53.222 -52.197 8.591 -2.316 -1.795 1.457 H8B D3M 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 D3M C5 CL1 SING N N 1 D3M CL2 C2 SING N N 2 D3M C7 C1 SING N N 3 D3M C2 C1 DOUB Y N 4 D3M C1 C6 SING Y N 5 D3M C7 O1 SING N N 6 D3M O1 HO1 SING N N 7 D3M C2 C3 SING Y N 8 D3M O2 C7 DOUB N N 9 D3M C3 C4 DOUB Y N 10 D3M C3 H3 SING N N 11 D3M C6 O3 SING N N 12 D3M O3 C8 SING N N 13 D3M C4 C5 SING Y N 14 D3M C4 H4 SING N N 15 D3M C6 C5 DOUB Y N 16 D3M C8 H8 SING N N 17 D3M C8 H8A SING N N 18 D3M C8 H8B 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 D3M SMILES ACDLabs 10.04 "Clc1ccc(Cl)c(c1OC)C(=O)O" D3M SMILES_CANONICAL CACTVS 3.341 "COc1c(Cl)ccc(Cl)c1C(O)=O" D3M SMILES CACTVS 3.341 "COc1c(Cl)ccc(Cl)c1C(O)=O" D3M SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "COc1c(ccc(c1C(=O)O)Cl)Cl" D3M SMILES "OpenEye OEToolkits" 1.5.0 "COc1c(ccc(c1C(=O)O)Cl)Cl" D3M InChI InChI 1.03 "InChI=1S/C8H6Cl2O3/c1-13-7-5(10)3-2-4(9)6(7)8(11)12/h2-3H,1H3,(H,11,12)" D3M InChIKey InChI 1.03 IWEDIXLBFLAXBO-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 D3M "SYSTEMATIC NAME" ACDLabs 10.04 "3,6-dichloro-2-methoxybenzoic acid" D3M "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "3,6-dichloro-2-methoxy-benzoic 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 D3M "Create component" 2009-02-20 RCSB D3M "Modify aromatic_flag" 2011-06-04 RCSB D3M "Modify descriptor" 2011-06-04 RCSB D3M "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id D3M _pdbx_chem_comp_synonyms.name Dicamba _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##