data_B0I # _chem_comp.id B0I _chem_comp.name "3,3'-dimethyl-1,1'-biphenyl" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H14" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-08-15 _chem_comp.pdbx_modified_date 2018-02-16 _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 182.261 _chem_comp.one_letter_code ? _chem_comp.three_letter_code B0I _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 6ANF _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 B0I CB1 C1 C 0 1 N N N 0.088 -6.918 1.109 4.113 1.469 0.002 CB1 B0I 1 B0I CG1 C2 C 0 1 Y N N -0.826 -6.515 -0.012 3.038 0.412 0.002 CG1 B0I 2 B0I CD1 C3 C 0 1 Y N N -1.479 -5.295 0.014 1.708 0.782 0.002 CD1 B0I 3 B0I CD2 C4 C 0 1 Y N N -1.032 -7.357 -1.092 3.386 -0.926 -0.002 CD2 B0I 4 B0I CE1 C5 C 0 1 Y N N -2.320 -4.922 -1.014 0.716 -0.196 0.002 CE1 B0I 5 B0I CE2 C6 C 0 1 Y N N -1.871 -6.990 -2.124 2.405 -1.902 -0.007 CE2 B0I 6 B0I CZ1 C7 C 0 1 Y N N -2.515 -5.772 -2.086 1.072 -1.543 0.003 CZ1 B0I 7 B0I CB2 C8 C 0 1 N N N -6.309 -2.327 0.158 -4.113 -1.469 0.002 CB2 B0I 8 B0I CG2 C9 C 0 1 Y N N -4.916 -2.406 -0.404 -3.038 -0.412 0.002 CG2 B0I 9 B0I CD3 C10 C 0 1 Y N N -4.246 -3.616 -0.454 -1.708 -0.782 0.002 CD3 B0I 10 B0I CD4 C11 C 0 1 Y N N -4.280 -1.274 -0.887 -3.386 0.926 -0.003 CD4 B0I 11 B0I CE3 C12 C 0 1 Y N N -2.969 -3.699 -0.973 -0.716 0.196 0.001 CE3 B0I 12 B0I CE4 C13 C 0 1 Y N N -3.001 -1.348 -1.408 -2.405 1.902 -0.004 CE4 B0I 13 B0I CZ2 C14 C 0 1 Y N N -2.344 -2.563 -1.451 -1.072 1.543 0.001 CZ2 B0I 14 B0I HB11 H1 H 0 0 N N N 1.111 -6.578 0.889 4.371 1.724 1.029 HB11 B0I 15 B0I HB12 H2 H 0 0 N N N -0.257 -6.458 2.047 4.996 1.088 -0.512 HB12 B0I 16 B0I H1 H3 H 0 1 N N N 0.080 -8.013 1.213 3.748 2.357 -0.513 H1 B0I 17 B0I HD1 H4 H 0 1 N N N -1.328 -4.627 0.849 1.437 1.827 0.001 HD1 B0I 18 B0I HD2 H5 H 0 1 N N N -0.530 -8.313 -1.127 4.428 -1.212 -0.001 HD2 B0I 19 B0I HE2 H6 H 0 1 N N N -2.023 -7.656 -2.960 2.682 -2.945 -0.007 HE2 B0I 20 B0I HZ1 H7 H 0 1 N N N -3.171 -5.482 -2.893 0.307 -2.305 -0.001 HZ1 B0I 21 B0I HB22 H8 H 0 0 N N N -7.040 -2.488 -0.648 -4.372 -1.724 1.029 HB22 B0I 22 B0I H2 H9 H 0 1 N N N -6.438 -3.101 0.929 -4.996 -1.089 -0.512 H2 B0I 23 B0I HB21 H10 H 0 0 N N N -6.468 -1.334 0.605 -3.748 -2.358 -0.512 HB21 B0I 24 B0I HD3 H11 H 0 1 N N N -4.729 -4.508 -0.082 -1.437 -1.827 0.002 HD3 B0I 25 B0I HD4 H12 H 0 1 N N N -4.789 -0.322 -0.856 -4.428 1.212 -0.007 HD4 B0I 26 B0I HE4 H13 H 0 1 N N N -2.516 -0.458 -1.781 -2.682 2.945 -0.009 HE4 B0I 27 B0I HZ2 H14 H 0 1 N N N -1.345 -2.625 -1.857 -0.307 2.305 0.001 HZ2 B0I 28 # 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 B0I CE2 CZ1 DOUB Y N 1 B0I CE2 CD2 SING Y N 2 B0I CZ1 CE1 SING Y N 3 B0I CZ2 CE4 DOUB Y N 4 B0I CZ2 CE3 SING Y N 5 B0I CE4 CD4 SING Y N 6 B0I CD2 CG1 DOUB Y N 7 B0I CE1 CE3 SING N N 8 B0I CE1 CD1 DOUB Y N 9 B0I CE3 CD3 DOUB Y N 10 B0I CD4 CG2 DOUB Y N 11 B0I CD3 CG2 SING Y N 12 B0I CG2 CB2 SING N N 13 B0I CG1 CD1 SING Y N 14 B0I CG1 CB1 SING N N 15 B0I CB1 HB11 SING N N 16 B0I CB1 HB12 SING N N 17 B0I CB1 H1 SING N N 18 B0I CD1 HD1 SING N N 19 B0I CD2 HD2 SING N N 20 B0I CE2 HE2 SING N N 21 B0I CZ1 HZ1 SING N N 22 B0I CB2 HB22 SING N N 23 B0I CB2 H2 SING N N 24 B0I CB2 HB21 SING N N 25 B0I CD3 HD3 SING N N 26 B0I CD4 HD4 SING N N 27 B0I CE4 HE4 SING N N 28 B0I CZ2 HZ2 SING N N 29 # 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 B0I SMILES ACDLabs 12.01 "Cc2cc(c1cc(C)ccc1)ccc2" B0I InChI InChI 1.03 "InChI=1S/C14H14/c1-11-5-3-7-13(9-11)14-8-4-6-12(2)10-14/h3-10H,1-2H3" B0I InChIKey InChI 1.03 GVEDOIATHPCYGS-UHFFFAOYSA-N B0I SMILES_CANONICAL CACTVS 3.385 "Cc1cccc(c1)c2cccc(C)c2" B0I SMILES CACTVS 3.385 "Cc1cccc(c1)c2cccc(C)c2" B0I SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1cccc(c1)c2cccc(c2)C" B0I SMILES "OpenEye OEToolkits" 2.0.6 "Cc1cccc(c1)c2cccc(c2)C" # 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 B0I "SYSTEMATIC NAME" ACDLabs 12.01 "3,3'-dimethyl-1,1'-biphenyl" B0I "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "1-methyl-3-(3-methylphenyl)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 B0I "Create component" 2017-08-15 RCSB B0I "Initial release" 2018-02-21 RCSB #