data_DC5 # _chem_comp.id DC5 _chem_comp.name 2,6-DICHLOROBIPHENYL _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H8 Cl2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-09-29 _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 223.098 _chem_comp.one_letter_code ? _chem_comp.three_letter_code DC5 _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 2XSH _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 DC5 CA1 CA1 C 0 1 Y N N -16.663 -28.946 11.443 0.918 -0.006 0.000 CA1 DC5 1 DC5 CA6 CA6 C 0 1 Y N N -15.584 -29.833 11.371 1.619 0.570 -1.058 CA6 DC5 2 DC5 CA5 CA5 C 0 1 Y N N -14.872 -30.004 10.184 2.999 0.566 -1.051 CA5 DC5 3 DC5 CA4 CA4 C 0 1 Y N N -15.229 -29.270 9.056 3.687 -0.007 0.003 CA4 DC5 4 DC5 CA3 CA3 C 0 1 Y N N -16.297 -28.375 9.120 2.996 -0.580 1.056 CA3 DC5 5 DC5 CA2 CA2 C 0 1 Y N N -17.011 -28.209 10.309 1.616 -0.582 1.060 CA2 DC5 6 DC5 CB1 CB1 C 0 1 Y N N -17.351 -28.794 12.655 -0.566 0.001 0.002 CB1 DC5 7 DC5 CB2 CB2 C 0 1 Y N N -17.116 -27.669 13.446 -1.260 1.207 0.074 CB2 DC5 8 DC5 CB3 CB3 C 0 1 Y N N -17.773 -27.497 14.664 -2.642 1.206 0.075 CB3 DC5 9 DC5 CB4 CB4 C 0 1 Y N N -18.677 -28.454 15.114 -3.336 0.012 0.005 CB4 DC5 10 DC5 CB5 CB5 C 0 1 Y N N -18.915 -29.582 14.337 -2.652 -1.188 -0.066 CB5 DC5 11 DC5 CB6 CB6 C 0 1 Y N N -18.259 -29.752 13.120 -1.271 -1.200 -0.075 CB6 DC5 12 DC5 CL6 CL6 CL 0 0 N N N -18.602 -31.173 12.200 -0.414 -2.707 -0.173 CL66 DC5 13 DC5 CL1 CL1 CL 0 0 N N N -16.002 -26.463 12.916 -0.391 2.707 0.163 CL1 DC5 14 DC5 HA2 HA2 H 0 1 N N N -17.833 -27.510 10.351 1.078 -1.030 1.882 HA2 DC5 15 DC5 HA6 HA6 H 0 1 N N N -15.298 -30.394 12.248 1.083 1.017 -1.882 HA6 DC5 16 DC5 HA3 HA3 H 0 1 N N N -16.574 -27.807 8.244 3.538 -1.027 1.876 HA3 DC5 17 DC5 HA4 HA4 H 0 1 N N N -14.680 -29.393 8.134 4.767 -0.009 0.003 HA4 DC5 18 DC5 HA5 HA5 H 0 1 N N N -14.049 -30.702 10.140 3.543 1.012 -1.871 HA5 DC5 19 DC5 HB3 HB3 H 0 1 N N N -17.579 -26.618 15.260 -3.181 2.140 0.132 HB3 DC5 20 DC5 HB4 HB4 H 0 1 N N N -19.188 -28.322 16.056 -4.416 0.016 0.006 HB4 DC5 21 DC5 HB5 HB5 H 0 1 N N N -19.613 -30.332 14.679 -3.199 -2.118 -0.121 HB5 DC5 22 # 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 DC5 CA1 CA2 DOUB Y N 1 DC5 CA1 CA6 SING Y N 2 DC5 CA1 CB1 SING Y N 3 DC5 CA2 CA3 SING Y N 4 DC5 CA3 CA4 DOUB Y N 5 DC5 CA4 CA5 SING Y N 6 DC5 CA5 CA6 DOUB Y N 7 DC5 CB1 CB2 SING Y N 8 DC5 CB1 CB6 DOUB Y N 9 DC5 CB2 CB3 DOUB Y N 10 DC5 CB2 CL1 SING N N 11 DC5 CB3 CB4 SING Y N 12 DC5 CB4 CB5 DOUB Y N 13 DC5 CB5 CB6 SING Y N 14 DC5 CB6 CL6 SING N N 15 DC5 CA2 HA2 SING N N 16 DC5 CA6 HA6 SING N N 17 DC5 CA3 HA3 SING N N 18 DC5 CA4 HA4 SING N N 19 DC5 CA5 HA5 SING N N 20 DC5 CB3 HB3 SING N N 21 DC5 CB4 HB4 SING N N 22 DC5 CB5 HB5 SING N N 23 # 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 DC5 SMILES ACDLabs 10.04 "Clc2cccc(Cl)c2c1ccccc1" DC5 SMILES_CANONICAL CACTVS 3.352 "Clc1cccc(Cl)c1c2ccccc2" DC5 SMILES CACTVS 3.352 "Clc1cccc(Cl)c1c2ccccc2" DC5 SMILES_CANONICAL "OpenEye OEToolkits" 1.6.1 "c1ccc(cc1)c2c(cccc2Cl)Cl" DC5 SMILES "OpenEye OEToolkits" 1.6.1 "c1ccc(cc1)c2c(cccc2Cl)Cl" DC5 InChI InChI 1.03 "InChI=1S/C12H8Cl2/c13-10-7-4-8-11(14)12(10)9-5-2-1-3-6-9/h1-8H" DC5 InChIKey InChI 1.03 IYZWUWBAFUBNCH-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 DC5 "SYSTEMATIC NAME" ACDLabs 10.04 2,6-dichlorobiphenyl DC5 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 1,3-dichloro-2-phenyl-benzene # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site DC5 "Create component" 2010-09-29 EBI DC5 "Modify aromatic_flag" 2011-06-04 RCSB DC5 "Modify descriptor" 2011-06-04 RCSB #