data_5JD # _chem_comp.id 5JD _chem_comp.name 3,4-dichlorophenol _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C6 H4 Cl2 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-09-30 _chem_comp.pdbx_modified_date 2016-09-30 _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 163.001 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 5JD _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 5E1X _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 5JD CAF C1 C 0 1 Y N N 7.170 30.705 -6.502 1.192 0.983 -0.012 CAF 5JD 1 5JD CAI C2 C 0 1 Y N N 7.497 30.715 -5.162 -0.139 0.610 -0.004 CAI 5JD 2 5JD CL1 CL1 CL 0 0 N N N 8.920 29.864 -4.791 -1.380 1.824 0.000 CL1 5JD 3 5JD CAH C3 C 0 1 Y N N 6.703 31.351 -4.274 -0.483 -0.731 -0.001 CAH 5JD 4 5JD CL2 CL2 CL 0 0 N N N 7.265 31.308 -2.534 -2.155 -1.198 0.008 CL2 5JD 5 5JD CAE C4 C 0 1 Y N N 5.494 31.995 -4.618 0.505 -1.700 -0.004 CAE 5JD 6 5JD CAD C5 C 0 1 Y N N 5.120 31.913 -5.953 1.836 -1.331 -0.012 CAD 5JD 7 5JD CAG C6 C 0 1 Y N N 5.942 31.328 -6.836 2.183 0.013 -0.021 CAG 5JD 8 5JD OAA O1 O 0 1 N N N 5.544 31.314 -8.145 3.493 0.377 -0.029 OAA 5JD 9 5JD H1 H1 H 0 1 N N N 7.808 30.252 -7.247 1.461 2.029 -0.016 H1 5JD 10 5JD H2 H2 H 0 1 N N N 4.896 32.520 -3.887 0.235 -2.746 -0.001 H2 5JD 11 5JD H3 H3 H 0 1 N N N 4.173 32.318 -6.278 2.606 -2.088 -0.014 H3 5JD 12 5JD H4 H4 H 0 1 N N N 4.711 31.763 -8.228 3.877 0.480 0.852 H4 5JD 13 # 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 5JD OAA CAG SING N N 1 5JD CAG CAF DOUB Y N 2 5JD CAG CAD SING Y N 3 5JD CAF CAI SING Y N 4 5JD CAD CAE DOUB Y N 5 5JD CAI CL1 SING N N 6 5JD CAI CAH DOUB Y N 7 5JD CAE CAH SING Y N 8 5JD CAH CL2 SING N N 9 5JD CAF H1 SING N N 10 5JD CAE H2 SING N N 11 5JD CAD H3 SING N N 12 5JD OAA H4 SING N N 13 # 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 5JD SMILES ACDLabs 12.01 "c1c(Cl)c(Cl)ccc1O" 5JD InChI InChI 1.03 "InChI=1S/C6H4Cl2O/c7-5-2-1-4(9)3-6(5)8/h1-3,9H" 5JD InChIKey InChI 1.03 WDNBURPWRNALGP-UHFFFAOYSA-N 5JD SMILES_CANONICAL CACTVS 3.385 "Oc1ccc(Cl)c(Cl)c1" 5JD SMILES CACTVS 3.385 "Oc1ccc(Cl)c(Cl)c1" 5JD SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1cc(c(cc1O)Cl)Cl" 5JD SMILES "OpenEye OEToolkits" 1.9.2 "c1cc(c(cc1O)Cl)Cl" # 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 5JD "SYSTEMATIC NAME" ACDLabs 12.01 3,4-dichlorophenol 5JD "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "3,4-bis(chloranyl)phenol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 5JD "Create component" 2015-09-30 EBI 5JD "Initial release" 2016-10-05 RCSB #