data_HXX # _chem_comp.id HXX _chem_comp.name "3,6-dichloro-2-hydroxybenzoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C7 H4 Cl2 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "3,6 dichlorosalicylic acid" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-03-13 _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 207.011 _chem_comp.one_letter_code ? _chem_comp.three_letter_code HXX _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 3GL0 _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 HXX C2 C2 C 0 1 Y N N -44.521 21.153 8.741 0.837 -0.610 -0.026 C2 HXX 1 HXX C3 C3 C 0 1 Y N N -44.848 19.835 9.048 1.782 0.405 0.004 C3 HXX 2 HXX C4 C4 C 0 1 Y N N -43.949 18.798 8.883 1.380 1.726 0.033 C4 HXX 3 HXX C5 C5 C 0 1 Y N N -42.689 19.058 8.366 0.033 2.049 0.033 C5 HXX 4 HXX C6 C6 C 0 1 Y N N -42.352 20.361 8.101 -0.921 1.054 0.003 C6 HXX 5 HXX "O1'" "O1'" O 0 1 N N N -43.048 23.146 6.644 -1.956 -1.769 -1.132 "O1'" HXX 6 HXX "C1'" "C1'" C 0 1 N N N -42.926 22.812 7.851 -1.541 -1.358 -0.066 "C1'" HXX 7 HXX "O2'" "O2'" O 0 1 N N N -42.547 23.610 8.744 -2.008 -1.879 1.085 "O2'" HXX 8 HXX C1 C1 C 0 1 Y N N -43.272 21.399 8.231 -0.528 -0.289 -0.033 C1 HXX 9 HXX O2 O2 O 0 1 N N N -45.418 22.178 8.941 1.231 -1.908 -0.055 O2 HXX 10 HXX CL1 CL1 CL 0 0 N N N -46.444 19.490 9.747 3.474 0.014 0.005 CL1 HXX 11 HXX CL2 CL2 CL 0 0 N N N -40.793 20.736 7.319 -2.608 1.465 0.003 CL2 HXX 12 HXX H4 H4 H 0 1 N N N -44.227 17.790 9.155 2.120 2.512 0.057 H4 HXX 13 HXX H5 H5 H 0 1 N N N -41.991 18.256 8.177 -0.272 3.085 0.057 H5 HXX 14 HXX "HO2'" "HO2'" H 0 0 N N N -42.380 24.462 8.358 -2.672 -2.578 1.013 "HO2'" HXX 15 HXX HO2 HO2 H 0 1 N N N -45.625 22.243 9.866 1.340 -2.306 0.820 HO2 HXX 16 # # 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 HXX C1 C2 DOUB Y N 1 HXX C2 O2 SING N N 2 HXX C2 C3 SING Y N 3 HXX C4 C3 DOUB Y N 4 HXX C3 CL1 SING N N 5 HXX C5 C4 SING Y N 6 HXX C4 H4 SING N N 7 HXX C6 C5 DOUB Y N 8 HXX C5 H5 SING N N 9 HXX CL2 C6 SING N N 10 HXX C6 C1 SING Y N 11 HXX "O1'" "C1'" DOUB N N 12 HXX "C1'" C1 SING N N 13 HXX "C1'" "O2'" SING N N 14 HXX "O2'" "HO2'" SING N N 15 HXX O2 HO2 SING N N 16 # # 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 HXX SMILES ACDLabs 10.04 "Clc1ccc(Cl)c(C(=O)O)c1O" HXX SMILES_CANONICAL CACTVS 3.341 "OC(=O)c1c(Cl)ccc(Cl)c1O" HXX SMILES CACTVS 3.341 "OC(=O)c1c(Cl)ccc(Cl)c1O" HXX SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc(c(c(c1Cl)C(=O)O)O)Cl" HXX SMILES "OpenEye OEToolkits" 1.5.0 "c1cc(c(c(c1Cl)C(=O)O)O)Cl" HXX InChI InChI 1.03 "InChI=1S/C7H4Cl2O3/c8-3-1-2-4(9)6(10)5(3)7(11)12/h1-2,10H,(H,11,12)" HXX InChIKey InChI 1.03 FKIKPQHMWFZFEB-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 HXX "SYSTEMATIC NAME" ACDLabs 10.04 "3,6-dichloro-2-hydroxybenzoic acid" HXX "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "3,6-dichloro-2-hydroxy-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 HXX "Create component" 2009-03-13 RCSB HXX "Modify aromatic_flag" 2011-06-04 RCSB HXX "Modify descriptor" 2011-06-04 RCSB HXX "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id HXX _pdbx_chem_comp_synonyms.name "3,6 dichlorosalicylic acid" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##