data_4CH # _chem_comp.id 4CH _chem_comp.name 4-chlorophenol _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C6 H5 Cl O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-01-13 _chem_comp.pdbx_modified_date 2011-06-04 _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 128.556 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 4CH _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 3FNY _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 4CH CL9 CL9 CL 0 0 N N N 6.745 0.456 -15.670 -2.624 -0.000 0.009 CL9 4CH 1 4CH C4 C4 C 0 1 Y N N 7.539 2.005 -16.123 -0.888 0.000 -0.002 C4 4CH 2 4CH C5 C5 C 0 1 Y N N 7.336 3.143 -15.346 -0.198 1.199 -0.005 C5 4CH 3 4CH C6 C6 C 0 1 Y N N 7.950 4.345 -15.688 1.184 1.201 -0.014 C6 4CH 4 4CH C1 C1 C 0 1 Y N N 8.770 4.413 -16.811 1.878 0.000 -0.019 C1 4CH 5 4CH O7 O7 O 0 1 N N N 9.369 5.584 -17.156 3.238 0.000 -0.027 O7 4CH 6 4CH C2 C2 C 0 1 Y N N 8.975 3.280 -17.587 1.184 -1.201 -0.016 C2 4CH 7 4CH C3 C3 C 0 1 Y N N 8.371 2.075 -17.239 -0.198 -1.199 -0.002 C3 4CH 8 4CH H5 H5 H 0 1 N N N 6.700 3.093 -14.475 -0.738 2.134 -0.001 H5 4CH 9 4CH H6 H6 H 0 1 N N N 7.790 5.225 -15.082 1.723 2.137 -0.016 H6 4CH 10 4CH HO7 HO7 H 0 1 N N N 9.509 6.110 -16.377 3.636 -0.001 0.854 HO7 4CH 11 4CH H2 H2 H 0 1 N N N 9.605 3.334 -18.463 1.723 -2.137 -0.021 H2 4CH 12 4CH H3 H3 H 0 1 N N N 8.548 1.192 -17.835 -0.738 -2.134 0.004 H3 4CH 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 4CH CL9 C4 SING N N 1 4CH C4 C5 DOUB Y N 2 4CH C4 C3 SING Y N 3 4CH C5 C6 SING Y N 4 4CH C6 C1 DOUB Y N 5 4CH C1 O7 SING N N 6 4CH C1 C2 SING Y N 7 4CH C2 C3 DOUB Y N 8 4CH C5 H5 SING N N 9 4CH C6 H6 SING N N 10 4CH O7 HO7 SING N N 11 4CH C2 H2 SING N N 12 4CH C3 H3 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 4CH SMILES ACDLabs 10.04 "Clc1ccc(O)cc1" 4CH SMILES_CANONICAL CACTVS 3.341 "Oc1ccc(Cl)cc1" 4CH SMILES CACTVS 3.341 "Oc1ccc(Cl)cc1" 4CH SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc(ccc1O)Cl" 4CH SMILES "OpenEye OEToolkits" 1.5.0 "c1cc(ccc1O)Cl" 4CH InChI InChI 1.03 "InChI=1S/C6H5ClO/c7-5-1-3-6(8)4-2-5/h1-4,8H" 4CH InChIKey InChI 1.03 WXNZTHHGJRFXKQ-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 4CH "SYSTEMATIC NAME" ACDLabs 10.04 4-chlorophenol 4CH "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 4-chlorophenol # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 4CH "Create component" 2009-01-13 RCSB 4CH "Modify aromatic_flag" 2011-06-04 RCSB 4CH "Modify descriptor" 2011-06-04 RCSB #