data_5JC # _chem_comp.id 5JC _chem_comp.name "2,4-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 2016-03-25 _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 5JC _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag Y _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code ? _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 5JC CL1 CL1 CL 0 0 N N N ? ? ? -2.264 -1.423 -0.003 CL1 5JC 1 5JC CAI C1 C 0 1 Y N N ? ? ? -0.922 -0.321 -0.005 CAI 5JC 2 5JC CAF C2 C 0 1 Y N N ? ? ? 0.373 -0.808 0.001 CAF 5JC 3 5JC CAH C3 C 0 1 Y N N ? ? ? 1.442 0.070 0.000 CAH 5JC 4 5JC CL2 CL2 CL 0 0 N N N ? ? ? 3.066 -0.542 0.007 CL2 5JC 5 5JC CAE C4 C 0 1 Y N N ? ? ? 1.218 1.436 -0.007 CAE 5JC 6 5JC CAD C5 C 0 1 Y N N ? ? ? -0.073 1.926 -0.013 CAD 5JC 7 5JC CAG C6 C 0 1 Y N N ? ? ? -1.147 1.048 -0.018 CAG 5JC 8 5JC OAA O1 O 0 1 N N N ? ? ? -2.419 1.529 -0.030 OAA 5JC 9 5JC H1 H1 H 0 1 N N N ? ? ? 0.549 -1.873 0.007 H1 5JC 10 5JC H2 H2 H 0 1 N N N ? ? ? 2.055 2.119 -0.008 H2 5JC 11 5JC H3 H3 H 0 1 N N N ? ? ? -0.247 2.992 -0.018 H3 5JC 12 5JC H4 H4 H 0 1 N N N ? ? ? -2.792 1.675 0.850 H4 5JC 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 5JC CL1 CAI SING N N 1 5JC OAA CAG SING N N 2 5JC CAI CAG DOUB Y N 3 5JC CAI CAF SING Y N 4 5JC CAG CAD SING Y N 5 5JC CAF CAH DOUB Y N 6 5JC CAD CAE DOUB Y N 7 5JC CAH CAE SING Y N 8 5JC CAH CL2 SING N N 9 5JC CAF H1 SING N N 10 5JC CAE H2 SING N N 11 5JC CAD H3 SING N N 12 5JC 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 5JC SMILES ACDLabs 12.01 "Clc1c(ccc(c1)Cl)O" 5JC InChI InChI 1.03 "InChI=1S/C6H4Cl2O/c7-4-1-2-6(9)5(8)3-4/h1-3,9H" 5JC InChIKey InChI 1.03 HFZWRUODUSTPEG-UHFFFAOYSA-N 5JC SMILES_CANONICAL CACTVS 3.385 "Oc1ccc(Cl)cc1Cl" 5JC SMILES CACTVS 3.385 "Oc1ccc(Cl)cc1Cl" 5JC SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc(c(cc1Cl)Cl)O" 5JC SMILES "OpenEye OEToolkits" 1.7.6 "c1cc(c(cc1Cl)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 5JC "SYSTEMATIC NAME" ACDLabs 12.01 "2,4-dichlorophenol" 5JC "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "2,4-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 5JC "Create component" 2015-09-30 EBI 5JC "Other modification" 2016-03-24 RCSB 5JC "Initial release" 2016-03-30 RCSB ##