data_BP4
# 
_chem_comp.id                                    BP4 
_chem_comp.name                                  BIPHENYL-4-YL-ACETALDEHYDE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H12 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2002-08-23 
_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                        196.244 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     BP4 
_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        1MHW 
_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 
BP4 CA  CA  C 0 1 N N N -8.824  10.336 131.511 -0.041 -0.716 3.747  CA  BP4 1  
BP4 C   C   C 0 1 N N N -8.526  10.302 132.722 0.442  0.545  4.413  C   BP4 2  
BP4 O   O   O 0 1 N N N -8.221  11.520 133.272 -0.277 1.136  5.181  O   BP4 3  
BP4 C2  C2  C 0 1 Y N N -12.961 11.640 130.567 -0.013 -0.190 -0.495 C2  BP4 4  
BP4 C3  C3  C 0 1 Y N N -12.741 10.436 131.418 1.113  -0.687 0.154  C3  BP4 5  
BP4 C4  C4  C 0 1 Y N N -11.387 9.995  131.736 1.099  -0.855 1.524  C4  BP4 6  
BP4 C5  C5  C 0 1 Y N N -10.239 10.755 131.204 -0.031 -0.530 2.251  C5  BP4 7  
BP4 C6  C6  C 0 1 Y N N -10.444 11.929 130.372 -1.155 -0.042 1.610  C6  BP4 8  
BP4 C1  C1  C 0 1 Y N N -11.775 12.368 130.057 -1.150 0.134  0.241  C1  BP4 9  
BP4 C11 C11 C 0 1 Y N N -17.076 13.113 129.506 0.013  0.333  -4.715 C11 BP4 10 
BP4 C18 C18 C 0 1 Y N N -14.629 12.641 128.853 -1.134 -0.323 -2.719 C18 BP4 11 
BP4 C20 C20 C 0 1 Y N N -14.353 12.133 130.214 -0.004 -0.007 -1.968 C20 BP4 12 
BP4 C23 C23 C 0 1 Y N N -15.982 13.127 128.508 -1.120 -0.151 -4.088 C23 BP4 13 
BP4 C25 C25 C 0 1 Y N N -15.432 12.111 131.219 1.133  0.486  -2.604 C25 BP4 14 
BP4 C26 C26 C 0 1 Y N N -16.780 12.599 130.862 1.138  0.648  -3.974 C26 BP4 15 
BP4 HA1 1HA H 0 1 N N N -8.606  9.351  131.036 0.616  -1.544 4.014  HA1 BP4 16 
BP4 HA2 2HA H 0 1 N N N -8.105  10.985 130.959 -1.055 -0.936 4.079  HA2 BP4 17 
BP4 H   H   H 0 1 N N N -8.531  9.327  133.237 1.431  0.923  4.200  H   BP4 18 
BP4 H3  H3  H 0 1 N N N -13.594 9.862  131.819 1.997  -0.940 -0.412 H3  BP4 19 
BP4 H4  H4  H 0 1 N N N -11.234 9.103  132.367 1.973  -1.239 2.029  H4  BP4 20 
BP4 H6  H6  H 0 1 N N N -9.582  12.492 129.976 -2.036 0.209  2.183  H6  BP4 21 
BP4 H1  H1  H 0 1 N N N -11.886 13.264 129.424 -2.027 0.520  -0.257 H1  BP4 22 
BP4 H11 H11 H 0 1 N N N -18.085 13.476 129.246 0.021  0.466  -5.787 H11 BP4 23 
BP4 H18 H18 H 0 1 N N N -13.827 12.657 128.096 -2.020 -0.702 -2.231 H18 BP4 24 
BP4 H23 H23 H 0 1 N N N -16.178 13.506 127.491 -1.995 -0.395 -4.672 H23 BP4 25 
BP4 H25 H25 H 0 1 N N N -15.231 11.731 132.235 2.011  0.732  -2.026 H25 BP4 26 
BP4 H26 H26 H 0 1 N N N -17.580 12.579 131.621 2.021  1.026  -4.469 H26 BP4 27 
# 
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 
BP4 CA  C   SING N N 1  
BP4 CA  C5  SING N N 2  
BP4 CA  HA1 SING N N 3  
BP4 CA  HA2 SING N N 4  
BP4 C   O   DOUB N N 5  
BP4 C   H   SING N N 6  
BP4 C2  C3  DOUB Y N 7  
BP4 C2  C1  SING Y N 8  
BP4 C2  C20 SING N N 9  
BP4 C3  C4  SING Y N 10 
BP4 C3  H3  SING N N 11 
BP4 C4  C5  DOUB Y N 12 
BP4 C4  H4  SING N N 13 
BP4 C5  C6  SING Y N 14 
BP4 C6  C1  DOUB Y N 15 
BP4 C6  H6  SING N N 16 
BP4 C1  H1  SING N N 17 
BP4 C11 C23 DOUB Y N 18 
BP4 C11 C26 SING Y N 19 
BP4 C11 H11 SING N N 20 
BP4 C18 C20 DOUB Y N 21 
BP4 C18 C23 SING Y N 22 
BP4 C18 H18 SING N N 23 
BP4 C20 C25 SING Y N 24 
BP4 C23 H23 SING N N 25 
BP4 C25 C26 DOUB Y N 26 
BP4 C25 H25 SING N N 27 
BP4 C26 H26 SING N N 28 
# 
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 
BP4 SMILES           ACDLabs              10.04 O=CCc1ccc(cc1)c2ccccc2                                                   
BP4 InChI            InChI                1.02b InChI=1/C14H12O/c15-11-10-12-6-8-14(9-7-12)13-4-2-1-3-5-13/h1-9,11H,10H2 
BP4 InChIKey         InChI                1.02b OIDMZCMVYZLDLI-UHFFFAOYAS                                                
BP4 SMILES_CANONICAL CACTVS               3.341 O=CCc1ccc(cc1)c2ccccc2                                                   
BP4 SMILES           CACTVS               3.341 O=CCc1ccc(cc1)c2ccccc2                                                   
BP4 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)c2ccc(cc2)CC=O                                                 
BP4 SMILES           "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)c2ccc(cc2)CC=O                                                 
# 
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 
BP4 "SYSTEMATIC NAME" ACDLabs              10.04 biphenyl-4-ylacetaldehyde 
BP4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 2-(4-phenylphenyl)ethanal 
# 
