data_BNL # _chem_comp.id BNL _chem_comp.name BIPHENYL _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H10" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2003-09-15 _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 154.208 _chem_comp.one_letter_code ? _chem_comp.three_letter_code BNL _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 2GBX _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 BNL C1 C1 C 0 1 Y N N 44.608 -24.071 90.711 1.441 1.205 0.000 C1 BNL 1 BNL C2 C2 C 0 1 Y N N 43.246 -23.843 90.908 0.742 -0.000 -0.000 C2 BNL 2 BNL C3 C3 C 0 1 Y N N 42.340 -24.098 89.882 1.441 -1.205 -0.000 C3 BNL 3 BNL C4 C4 C 0 1 Y N N 42.792 -24.586 88.661 2.821 -1.199 -0.000 C4 BNL 4 BNL C5 C5 C 0 1 Y N N 44.151 -24.813 88.462 3.510 0.000 0.000 C5 BNL 5 BNL C6 C6 C 0 1 Y N N 45.060 -24.555 89.486 2.821 1.199 0.000 C6 BNL 6 BNL C12 C12 C 0 1 Y N N 41.426 -21.774 93.492 -2.821 1.199 0.000 C12 BNL 7 BNL C13 C13 C 0 1 Y N N 41.833 -22.396 94.670 -3.510 0.000 0.000 C13 BNL 8 BNL C14 C14 C 0 1 Y N N 42.697 -23.486 94.620 -2.821 -1.199 -0.000 C14 BNL 9 BNL C15 C15 C 0 1 Y N N 43.156 -23.955 93.393 -1.441 -1.205 -0.000 C15 BNL 10 BNL C16 C16 C 0 1 Y N N 42.753 -23.331 92.214 -0.742 -0.000 0.000 C16 BNL 11 BNL C17 C17 C 0 1 Y N N 41.886 -22.242 92.263 -1.441 1.205 0.000 C17 BNL 12 BNL H1 H1 H 0 1 N N N 45.311 -23.873 91.507 0.904 2.142 -0.004 H1 BNL 13 BNL H3 H3 H 0 1 N N N 41.286 -23.917 90.035 0.904 -2.142 -0.000 H3 BNL 14 BNL H4 H4 H 0 1 N N N 42.089 -24.789 87.867 3.364 -2.133 0.000 H4 BNL 15 BNL H5 H5 H 0 1 N N N 44.501 -25.190 87.512 4.590 0.000 0.000 H5 BNL 16 BNL H6 H6 H 0 1 N N N 46.114 -24.730 89.330 3.364 2.133 0.000 H6 BNL 17 BNL H12 H12 H 0 1 N N N 40.754 -20.929 93.531 -3.364 2.133 -0.004 H12 BNL 18 BNL H13 H13 H 0 1 N N N 41.478 -22.032 95.623 -4.590 0.000 0.000 H13 BNL 19 BNL H14 H14 H 0 1 N N N 43.011 -23.968 95.534 -3.364 -2.133 -0.000 H14 BNL 20 BNL H15 H15 H 0 1 N N N 43.824 -24.802 93.354 -0.904 -2.142 0.001 H15 BNL 21 BNL H17 H17 H 0 1 N N N 41.571 -21.761 91.349 -0.904 2.142 0.000 H17 BNL 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 BNL C1 C2 DOUB Y N 1 BNL C1 C6 SING Y N 2 BNL C2 C3 SING Y N 3 BNL C2 C16 SING Y N 4 BNL C3 C4 DOUB Y N 5 BNL C4 C5 SING Y N 6 BNL C5 C6 DOUB Y N 7 BNL C12 C13 DOUB Y N 8 BNL C12 C17 SING Y N 9 BNL C13 C14 SING Y N 10 BNL C14 C15 DOUB Y N 11 BNL C15 C16 SING Y N 12 BNL C16 C17 DOUB Y N 13 BNL C1 H1 SING N N 14 BNL C3 H3 SING N N 15 BNL C4 H4 SING N N 16 BNL C5 H5 SING N N 17 BNL C6 H6 SING N N 18 BNL C12 H12 SING N N 19 BNL C13 H13 SING N N 20 BNL C14 H14 SING N N 21 BNL C15 H15 SING N N 22 BNL C17 H17 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 BNL SMILES ACDLabs 11.02 "c1cc(ccc1)c2ccccc2" BNL SMILES_CANONICAL CACTVS 3.352 "c1ccc(cc1)c2ccccc2" BNL SMILES CACTVS 3.352 "c1ccc(cc1)c2ccccc2" BNL SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "c1ccc(cc1)c2ccccc2" BNL SMILES "OpenEye OEToolkits" 1.7.0 "c1ccc(cc1)c2ccccc2" BNL InChI InChI 1.03 "InChI=1S/C12H10/c1-3-7-11(8-4-1)12-9-5-2-6-10-12/h1-10H" BNL InChIKey InChI 1.03 ZUOUZKKEUPVFJK-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 BNL "SYSTEMATIC NAME" ACDLabs 11.02 biphenyl BNL "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "1,1'-biphenyl" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site BNL "Create component" 2003-09-15 RCSB BNL "Modify aromatic_flag" 2011-06-04 RCSB BNL "Modify descriptor" 2011-06-04 RCSB #