data_8CL # _chem_comp.id 8CL _chem_comp.name chlorobenzene _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C6 H5 Cl" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-02-16 _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 112.557 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 8CL _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 3G4W _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 8CL CL6 CL6 CL 0 0 N N N 40.630 2.727 31.510 -2.159 -0.000 0.001 CL6 8CL 1 8CL C1 C1 C 0 1 Y N N 40.253 1.243 32.305 -0.423 0.000 0.001 C1 8CL 2 8CL C2 C2 C 0 1 Y N N 39.392 0.302 31.689 0.269 -1.198 -0.001 C2 8CL 3 8CL C3 C3 C 0 1 Y N N 39.087 -0.911 32.346 1.651 -1.197 -0.001 C3 8CL 4 8CL C4 C4 C 0 1 Y N N 39.642 -1.185 33.614 2.342 -0.000 0.001 C4 8CL 5 8CL C5 C5 C 0 1 Y N N 40.500 -0.246 34.224 1.652 1.197 0.003 C5 8CL 6 8CL C6 C6 C 0 1 Y N N 40.807 0.968 33.570 0.269 1.198 -0.004 C6 8CL 7 8CL H2 H2 H 0 1 N N N 38.969 0.512 30.718 -0.270 -2.134 -0.001 H2 8CL 8 8CL H3 H3 H 0 1 N N N 38.429 -1.628 31.878 2.192 -2.132 -0.002 H3 8CL 9 8CL H4 H4 H 0 1 N N N 39.410 -2.112 34.117 3.422 -0.000 0.001 H4 8CL 10 8CL H5 H5 H 0 1 N N N 40.924 -0.456 35.195 2.192 2.132 0.005 H5 8CL 11 8CL H6 H6 H 0 1 N N N 41.465 1.684 34.039 -0.270 2.134 -0.008 H6 8CL 12 # 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 8CL CL6 C1 SING N N 1 8CL C2 C1 DOUB Y N 2 8CL C1 C6 SING Y N 3 8CL C2 C3 SING Y N 4 8CL C2 H2 SING N N 5 8CL C3 C4 DOUB Y N 6 8CL C3 H3 SING N N 7 8CL C4 C5 SING Y N 8 8CL C4 H4 SING N N 9 8CL C6 C5 DOUB Y N 10 8CL C5 H5 SING N N 11 8CL C6 H6 SING N N 12 # 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 8CL SMILES ACDLabs 10.04 Clc1ccccc1 8CL SMILES_CANONICAL CACTVS 3.341 Clc1ccccc1 8CL SMILES CACTVS 3.341 Clc1ccccc1 8CL SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)Cl" 8CL SMILES "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)Cl" 8CL InChI InChI 1.03 InChI=1S/C6H5Cl/c7-6-4-2-1-3-5-6/h1-5H 8CL InChIKey InChI 1.03 MVPPADPHJFYWMZ-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 8CL "SYSTEMATIC NAME" ACDLabs 10.04 chlorobenzene 8CL "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 chlorobenzene # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 8CL "Create component" 2009-02-16 RCSB 8CL "Modify aromatic_flag" 2011-06-04 RCSB 8CL "Modify descriptor" 2011-06-04 RCSB #