data_0BP # _chem_comp.id 0BP _chem_comp.name "2,2'-bipyridine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H8 N2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-04-25 _chem_comp.pdbx_modified_date 2017-04-28 _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 156.184 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 0BP _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 5VJG _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 0BP N1 N1 N 0 1 Y N N 2.447 12.188 24.515 1.400 1.152 -0.004 N1 0BP 1 0BP C2 C1 C 0 1 Y N N 2.485 11.936 25.860 0.742 0.000 -0.002 C2 0BP 2 0BP C3 C2 C 0 1 Y N N 1.323 11.495 26.549 1.433 -1.209 0.002 C3 0BP 3 0BP C4 C3 C 0 1 Y N N 0.125 11.353 25.862 2.817 -1.193 0.004 C4 0BP 4 0BP C12 C4 C 0 1 Y N N 4.067 11.781 27.870 -1.433 1.209 0.005 C12 0BP 5 0BP C11 C5 C 0 1 Y N N 5.367 11.934 28.367 -2.817 1.193 0.004 C11 0BP 6 0BP C10 C6 C 0 1 Y N N 6.386 12.325 27.511 -3.465 -0.033 -0.000 C10 0BP 7 0BP C9 C7 C 0 1 Y N N 6.127 12.606 26.163 -2.716 -1.196 -0.003 C9 0BP 8 0BP N8 N2 N 0 1 Y N N 4.850 12.469 25.697 -1.400 -1.152 -0.001 N8 0BP 9 0BP C7 C8 C 0 1 Y N N 3.824 12.078 26.512 -0.742 -0.000 -0.004 C7 0BP 10 0BP C5 C9 C 0 1 Y N N 0.065 11.643 24.508 3.465 0.033 0.001 C5 0BP 11 0BP C6 C10 C 0 1 Y N N 1.222 12.074 23.845 2.716 1.196 -0.003 C6 0BP 12 0BP H1 H1 H 0 1 N N N 1.372 11.271 27.604 0.896 -2.147 0.005 H1 0BP 13 0BP H2 H2 H 0 1 N N N -0.760 11.017 26.382 3.380 -2.115 0.007 H2 0BP 14 0BP H3 H3 H 0 1 N N N 3.267 11.443 28.512 -0.896 2.147 0.008 H3 0BP 15 0BP H4 H4 H 0 1 N N N 5.575 11.749 29.410 -3.380 2.115 0.006 H4 0BP 16 0BP H5 H5 H 0 1 N N N 7.394 12.414 27.889 -4.544 -0.080 -0.001 H5 0BP 17 0BP H6 H6 H 0 1 N N N 6.922 12.925 25.505 -3.217 -2.153 -0.006 H6 0BP 18 0BP H7 H7 H 0 1 N N N -0.865 11.538 23.969 4.544 0.080 0.002 H7 0BP 19 0BP H8 H8 H 0 1 N N N 1.168 12.323 22.796 3.217 2.153 -0.005 H8 0BP 20 # 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 0BP C6 C5 DOUB Y N 1 0BP C6 N1 SING Y N 2 0BP C5 C4 SING Y N 3 0BP N1 C2 DOUB Y N 4 0BP N8 C9 DOUB Y N 5 0BP N8 C7 SING Y N 6 0BP C2 C7 SING N N 7 0BP C2 C3 SING Y N 8 0BP C4 C3 DOUB Y N 9 0BP C9 C10 SING Y N 10 0BP C7 C12 DOUB Y N 11 0BP C10 C11 DOUB Y N 12 0BP C12 C11 SING Y N 13 0BP C3 H1 SING N N 14 0BP C4 H2 SING N N 15 0BP C12 H3 SING N N 16 0BP C11 H4 SING N N 17 0BP C10 H5 SING N N 18 0BP C9 H6 SING N N 19 0BP C5 H7 SING N N 20 0BP C6 H8 SING N N 21 # 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 0BP SMILES ACDLabs 12.01 "n2c(c1ccccn1)cccc2" 0BP InChI InChI 1.03 "InChI=1S/C10H8N2/c1-3-7-11-9(5-1)10-6-2-4-8-12-10/h1-8H" 0BP InChIKey InChI 1.03 ROFVEXUMMXZLPA-UHFFFAOYSA-N 0BP SMILES_CANONICAL CACTVS 3.385 "c1ccc(nc1)c2ccccn2" 0BP SMILES CACTVS 3.385 "c1ccc(nc1)c2ccccn2" 0BP SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccnc(c1)c2ccccn2" 0BP SMILES "OpenEye OEToolkits" 2.0.6 "c1ccnc(c1)c2ccccn2" # 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 0BP "SYSTEMATIC NAME" ACDLabs 12.01 "2,2'-bipyridine" 0BP "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 2-pyridin-2-ylpyridine # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 0BP "Create component" 2017-04-25 RCSB 0BP "Initial release" 2017-05-03 RCSB #