data_5CL # _chem_comp.id 5CL _chem_comp.name 1,2,3,4,5-PENTACHLOROBENZENE _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C6 H Cl5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2006-04-26 _chem_comp.pdbx_modified_date 2011-06-04 _chem_comp.pdbx_ambiguous_flag ? _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 250.337 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 5CL _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _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 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 5CL C1 C1 C 0 1 Y N N -23.107 14.218 -0.101 1.198 1.124 0.000 C1 5CL 1 5CL C2 C2 C 0 1 Y N N -24.631 14.399 0.019 0.000 1.815 -0.001 C2 5CL 2 5CL C3 C3 C 0 1 Y N N -25.286 14.607 1.394 -1.198 1.124 -0.001 C3 5CL 3 5CL C4 C4 C 0 1 Y N N -24.403 14.634 2.672 -1.199 -0.260 0.003 C4 5CL 4 5CL C5 C5 C 0 1 Y N N -22.862 14.450 2.561 0.000 -0.953 -0.002 C5 5CL 5 5CL C6 C6 C 0 1 Y N N -22.216 14.242 1.163 1.199 -0.260 -0.001 C6 5CL 6 5CL CL1 CL1 CL 0 0 N N N -25.049 14.843 4.038 -2.702 -1.128 0.002 CL1 5CL 7 5CL CL2 CL2 CL 0 0 N N N -21.970 14.475 3.852 0.000 -2.689 -0.002 CL2 5CL 8 5CL CL3 CL3 CL 0 0 N N N -20.671 14.066 1.103 2.702 -1.128 0.001 CL3 5CL 9 5CL CL4 CL4 CL 0 0 N N N -26.786 14.779 1.440 -2.701 1.992 -0.001 CL4 5CL 10 5CL CL5 CL5 CL 0 0 N N N -22.475 14.015 -1.482 2.701 1.992 0.001 CL5 5CL 11 5CL H2 H2 H 0 1 N N N -25.245 14.380 -0.870 0.000 2.895 0.000 H2 5CL 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 5CL C1 C2 SING Y N 1 5CL C1 C6 DOUB Y N 2 5CL C1 CL5 SING N N 3 5CL C2 C3 DOUB Y N 4 5CL C2 H2 SING N N 5 5CL C3 C4 SING Y N 6 5CL C3 CL4 SING N N 7 5CL C4 C5 DOUB Y N 8 5CL C4 CL1 SING N N 9 5CL C5 C6 SING Y N 10 5CL C5 CL2 SING N N 11 5CL C6 CL3 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 5CL SMILES ACDLabs 10.04 "Clc1cc(Cl)c(Cl)c(Cl)c1Cl" 5CL SMILES_CANONICAL CACTVS 3.341 "Clc1cc(Cl)c(Cl)c(Cl)c1Cl" 5CL SMILES CACTVS 3.341 "Clc1cc(Cl)c(Cl)c(Cl)c1Cl" 5CL SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1c(c(c(c(c1Cl)Cl)Cl)Cl)Cl" 5CL SMILES "OpenEye OEToolkits" 1.5.0 "c1c(c(c(c(c1Cl)Cl)Cl)Cl)Cl" 5CL InChI InChI 1.03 "InChI=1S/C6HCl5/c7-2-1-3(8)5(10)6(11)4(2)9/h1H" 5CL InChIKey InChI 1.03 CEOCDNVZRAIOQZ-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 5CL "SYSTEMATIC NAME" ACDLabs 10.04 1,2,3,4,5-pentachlorobenzene 5CL "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 1,2,3,4,5-pentachlorobenzene # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 5CL "Create component" 2006-04-26 RCSB 5CL "Modify descriptor" 2011-06-04 RCSB #