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 
# 
