data_BNL
# 
_chem_comp.id                                    BNL 
_chem_comp.name                                  BIPHENYL 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 H22" 
_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                    2008-10-14 
_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                        166.303 
_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        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1ULJ 
_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 C17  C17  C 0 1 N N N 5.115 12.074 94.920 1.249  0.254  -1.442 C17  BNL 1  
BNL C16  C16  C 0 1 N N N 6.108 12.862 95.492 -0.000 -0.255 -0.721 C16  BNL 2  
BNL C15  C15  C 0 1 N N N 6.327 14.151 95.024 -1.249 0.255  -1.442 C15  BNL 3  
BNL C14  C14  C 0 1 N N N 5.543 14.660 93.997 -1.249 -0.254 -2.885 C14  BNL 4  
BNL C13  C13  C 0 1 N N N 4.544 13.882 93.423 0.000  0.254  -3.606 C13  BNL 5  
BNL C12  C12  C 0 1 N N N 4.333 12.586 93.888 1.249  -0.255 -2.885 C12  BNL 6  
BNL C2   C2   C 0 1 N N N 6.911 12.346 96.501 0.000  0.255  0.721  C2   BNL 7  
BNL C1   C1   C 0 1 N N N 8.291 12.309 96.289 1.249  -0.255 1.442  C1   BNL 8  
BNL C3   C3   C 0 1 N N N 6.368 11.860 97.682 -1.249 -0.254 1.442  C3   BNL 9  
BNL C4   C4   C 0 1 N N N 7.202 11.326 98.659 -1.249 0.255  2.885  C4   BNL 10 
BNL C5   C5   C 0 1 N N N 8.577 11.288 98.454 -0.000 -0.254 3.606  C5   BNL 11 
BNL C6   C6   C 0 1 N N N 9.126 11.777 97.266 1.249  0.254  2.885  C6   BNL 12 
BNL H171 1H17 H 0 0 N N N 5.576 11.119 94.574 1.249  1.344  -1.442 H171 BNL 13 
BNL H172 2H17 H 0 0 N N N 4.439 11.713 95.730 2.139  -0.109 -0.928 H172 BNL 14 
BNL H16  H16  H 0 1 N N N 5.357 13.202 96.242 -0.000 -1.345 -0.721 H16  BNL 15 
BNL H151 1H15 H 0 0 N N N 6.274 14.853 95.888 -1.248 1.345  -1.442 H151 BNL 16 
BNL H152 2H15 H 0 0 N N N 7.398 14.241 94.727 -2.139 -0.107 -0.928 H152 BNL 17 
BNL H141 1H14 H 0 0 N N N 5.085 15.615 94.346 -2.139 0.109  -3.398 H141 BNL 18 
BNL H142 2H14 H 0 0 N N N 6.218 15.017 93.185 -1.249 -1.344 -2.884 H142 BNL 19 
BNL H131 1H13 H 0 0 N N N 3.581 14.441 93.478 -0.000 -0.108 -4.633 H131 BNL 20 
BNL H132 2H13 H 0 0 N N N 4.712 13.842 92.321 0.000  1.344  -3.606 H132 BNL 21 
BNL H121 1H12 H 0 0 N N N 4.395 11.887 93.021 1.248  -1.345 -2.884 H121 BNL 22 
BNL H122 2H12 H 0 0 N N N 3.261 12.487 94.178 2.139  0.107  -3.398 H122 BNL 23 
BNL H2   H2   H 0 1 N N N 6.288 12.519 97.409 0.000  1.345  0.721  H2   BNL 24 
BNL H11  1H1  H 0 1 N N N 8.487 11.778 95.328 1.248  -1.345 1.442  H11  BNL 25 
BNL H12  2H1  H 0 1 N N N 8.640 13.340 96.048 2.139  0.107  0.928  H12  BNL 26 
BNL H31  1H3  H 0 1 N N N 5.751 12.665 98.145 -2.139 0.109  0.928  H31  BNL 27 
BNL H32  2H3  H 0 1 N N N 5.590 11.102 97.428 -1.249 -1.344 1.442  H32  BNL 28 
BNL H41  1H4  H 0 1 N N N 7.003 11.855 99.620 -1.248 1.345  2.884  H41  BNL 29 
BNL H42  2H4  H 0 1 N N N 6.852 10.294 98.896 -2.139 -0.107 3.398  H42  BNL 30 
BNL H51  1H5  H 0 1 N N N 9.073 11.804 99.308 0.000  0.108  4.633  H51  BNL 31 
BNL H52  2H5  H 0 1 N N N 8.923 10.237 98.594 -0.000 -1.344 3.606  H52  BNL 32 
BNL H61  1H6  H 0 1 N N N 9.744 10.972 96.804 1.249  1.344  2.884  H61  BNL 33 
BNL H62  2H6  H 0 1 N N N 9.902 12.535 97.520 2.139  -0.109 3.398  H62  BNL 34 
# 
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 C17 C16  SING N N 1  
BNL C17 C12  SING N N 2  
BNL C17 H171 SING N N 3  
BNL C17 H172 SING N N 4  
BNL C16 C15  SING N N 5  
BNL C16 C2   SING N N 6  
BNL C16 H16  SING N N 7  
BNL C15 C14  SING N N 8  
BNL C15 H151 SING N N 9  
BNL C15 H152 SING N N 10 
BNL C14 C13  SING N N 11 
BNL C14 H141 SING N N 12 
BNL C14 H142 SING N N 13 
BNL C13 C12  SING N N 14 
BNL C13 H131 SING N N 15 
BNL C13 H132 SING N N 16 
BNL C12 H121 SING N N 17 
BNL C12 H122 SING N N 18 
BNL C2  C1   SING N N 19 
BNL C2  C3   SING N N 20 
BNL C2  H2   SING N N 21 
BNL C1  C6   SING N N 22 
BNL C1  H11  SING N N 23 
BNL C1  H12  SING N N 24 
BNL C3  C4   SING N N 25 
BNL C3  H31  SING N N 26 
BNL C3  H32  SING N N 27 
BNL C4  C5   SING N N 28 
BNL C4  H41  SING N N 29 
BNL C4  H42  SING N N 30 
BNL C5  C6   SING N N 31 
BNL C5  H51  SING N N 32 
BNL C5  H52  SING N N 33 
BNL C6  H61  SING N N 34 
BNL C6  H62  SING N N 35 
# 
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              10.04 C1CC(CCC1)C2CCCCC2                                             
BNL InChI            InChI                1.02b InChI=1/C12H22/c1-3-7-11(8-4-1)12-9-5-2-6-10-12/h11-12H,1-10H2 
BNL InChIKey         InChI                1.02b WVIIMZNLDWSIRH-UHFFFAOYAA                                      
BNL SMILES_CANONICAL CACTVS               3.341 C1CCC(CC1)C2CCCCC2                                             
BNL SMILES           CACTVS               3.341 C1CCC(CC1)C2CCCCC2                                             
BNL SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C1CCC(CC1)C2CCCCC2                                             
BNL SMILES           "OpenEye OEToolkits" 1.5.0 C1CCC(CC1)C2CCCCC2                                             
# 
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              10.04 "1,1'-bi(cyclohexyl)" 
BNL "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 cyclohexylcyclohexane 
# 
