data_5JF # _chem_comp.id 5JF _chem_comp.name 2,3-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 5JF _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 5E20 _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 5JF CL1 CL1 CL 0 0 N N N -7.175 -31.388 -2.808 0.309 -1.995 0.013 CL1 5JF 1 5JF CAI C1 C 0 1 Y N N -6.415 -31.458 -4.494 -0.239 -0.347 0.009 CAI 5JF 2 5JF CAH C2 C 0 1 Y N N -7.017 -30.855 -5.603 0.678 0.688 -0.001 CAH 5JF 3 5JF CL2 CL2 CL 0 0 N N N -8.509 -29.977 -5.244 2.379 0.340 -0.010 CL2 5JF 4 5JF CAF C3 C 0 1 Y N N -6.473 -30.919 -6.894 0.240 2.001 -0.004 CAF 5JF 5 5JF CAD C4 C 0 1 Y N N -5.243 -31.601 -7.025 -1.113 2.280 0.004 CAD 5JF 6 5JF CAE C5 C 0 1 Y N N -4.621 -32.223 -5.948 -2.033 1.250 0.015 CAE 5JF 7 5JF CAG C6 C 0 1 Y N N -5.230 -32.148 -4.687 -1.599 -0.068 0.011 CAG 5JF 8 5JF OAA O1 O 0 1 N N N -4.699 -32.688 -3.576 -2.503 -1.083 0.022 OAA 5JF 9 5JF H1 H1 H 0 1 N N N -6.968 -30.471 -7.743 0.958 2.808 -0.012 H1 5JF 10 5JF H2 H2 H 0 1 N N N -4.769 -31.641 -7.995 -1.452 3.306 0.002 H2 5JF 11 5JF H3 H3 H 0 1 N N N -3.689 -32.752 -6.080 -3.091 1.469 0.022 H3 5JF 12 5JF H4 H4 H 0 1 N N N -5.272 -32.521 -2.837 -2.774 -1.377 -0.858 H4 5JF 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 5JF CAD CAF DOUB Y N 1 5JF CAD CAE SING Y N 2 5JF CAF CAH SING Y N 3 5JF CAE CAG DOUB Y N 4 5JF CAH CL2 SING N N 5 5JF CAH CAI DOUB Y N 6 5JF CAG CAI SING Y N 7 5JF CAG OAA SING N N 8 5JF CAI CL1 SING N N 9 5JF CAF H1 SING N N 10 5JF CAD H2 SING N N 11 5JF CAE H3 SING N N 12 5JF 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 5JF SMILES ACDLabs 12.01 "Clc1c(Cl)cccc1O" 5JF InChI InChI 1.03 "InChI=1S/C6H4Cl2O/c7-4-2-1-3-5(9)6(4)8/h1-3,9H" 5JF InChIKey InChI 1.03 UMPSXRYVXUPCOS-UHFFFAOYSA-N 5JF SMILES_CANONICAL CACTVS 3.385 "Oc1cccc(Cl)c1Cl" 5JF SMILES CACTVS 3.385 "Oc1cccc(Cl)c1Cl" 5JF SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1cc(c(c(c1)Cl)Cl)O" 5JF SMILES "OpenEye OEToolkits" 1.9.2 "c1cc(c(c(c1)Cl)Cl)O" # 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 5JF "SYSTEMATIC NAME" ACDLabs 12.01 2,3-dichlorophenol 5JF "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "2,3-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 5JF "Create component" 2015-09-30 EBI 5JF "Initial release" 2016-10-05 RCSB #