data_TMI
# 
_chem_comp.id                                    TMI 
_chem_comp.name                                  1-[PHENYL-(4-PHENYLPHENYL)-METHYL]IMIDAZOLE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C22 H18 N2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         BIFONAZOLE 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2005-10-27 
_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                        310.392 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     TMI 
_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        2BDM 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
TMI CBB CBB C 0 1 Y N N 92.379 30.551 13.391 3.836  -0.888 0.123  CBB TMI 1  
TMI CBC CBC C 0 1 Y N N 92.816 29.235 13.508 4.450  -2.059 0.527  CBC TMI 2  
TMI CBD CBD C 0 1 Y N N 92.199 28.228 12.771 3.815  -3.272 0.338  CBD TMI 3  
TMI CBE CBE C 0 1 Y N N 91.146 28.535 11.915 2.567  -3.315 -0.255 CBE TMI 4  
TMI CBF CBF C 0 1 Y N N 90.712 29.852 11.797 1.954  -2.144 -0.660 CBF TMI 5  
TMI CBA CBA C 0 1 Y N N 91.326 30.861 12.535 2.588  -0.930 -0.471 CBA TMI 6  
TMI CAA CAA C 0 1 N N S 90.850 32.311 12.403 1.919  0.346  -0.911 CAA TMI 7  
TMI NAB NAB N 0 1 Y N N 89.474 32.368 11.883 2.466  1.472  -0.149 NAB TMI 8  
TMI CAF CAF C 0 1 Y N N 88.416 31.801 12.457 3.110  2.565  -0.664 CAF TMI 9  
TMI CAE CAE C 0 1 Y N N 87.363 32.104 11.700 3.444  3.347  0.380  CAE TMI 10 
TMI NAD NAD N 0 1 Y N N 87.771 32.850 10.675 3.016  2.749  1.501  NAD TMI 11 
TMI CAC CAC C 0 1 Y N N 89.086 33.014 10.786 2.424  1.628  1.192  CAC TMI 12 
TMI CCA CCA C 0 1 Y N N 91.801 33.131 11.524 0.436  0.246  -0.664 CCA TMI 13 
TMI CCB CCB C 0 1 Y N N 91.912 34.502 11.733 -0.032 -0.101 0.590  CCB TMI 14 
TMI CCC CCC C 0 1 Y N N 92.694 35.276 10.879 -1.390 -0.189 0.823  CCC TMI 15 
TMI CCF CCF C 0 1 Y N N 92.486 32.540 10.466 -0.452 0.497  -1.695 CCF TMI 16 
TMI CCE CCE C 0 1 Y N N 93.268 33.317 9.615  -1.812 0.407  -1.475 CCE TMI 17 
TMI CCD CCD C 0 1 Y N N 93.372 34.691 9.813  -2.289 0.062  -0.212 CCD TMI 18 
TMI CDA CDA C 0 1 Y N N 94.150 35.470 8.960  -3.750 -0.036 0.031  CDA TMI 19 
TMI CDB CDB C 0 1 Y N N 94.867 36.558 9.454  -4.258 -1.056 0.832  CDB TMI 20 
TMI CDC CDC C 0 1 Y N N 95.682 37.308 8.612  -5.618 -1.143 1.055  CDC TMI 21 
TMI CDD CDD C 0 1 Y N N 95.785 36.975 7.265  -6.475 -0.219 0.483  CDD TMI 22 
TMI CDE CDE C 0 1 Y N N 95.069 35.892 6.762  -5.975 0.795  -0.313 CDE TMI 23 
TMI CDF CDF C 0 1 Y N N 94.255 35.145 7.609  -4.617 0.895  -0.537 CDF TMI 24 
TMI HBB HBB H 0 1 N N N 92.867 31.348 13.977 4.332  0.060  0.271  HBB TMI 25 
TMI HBC HBC H 0 1 N N N 93.652 28.990 14.185 5.425  -2.025 0.990  HBC TMI 26 
TMI HBD HBD H 0 1 N N N 92.545 27.185 12.866 4.296  -4.188 0.650  HBD TMI 27 
TMI HBE HBE H 0 1 N N N 90.657 27.737 11.332 2.072  -4.263 -0.403 HBE TMI 28 
TMI HBF HBF H 0 1 N N N 89.879 30.097 11.117 0.979  -2.177 -1.124 HBF TMI 29 
TMI HAA HAA H 0 1 N N N 90.854 32.763 13.422 2.101  0.504  -1.974 HAA TMI 30 
TMI HAF HAF H 0 1 N N N 88.413 31.198 13.380 3.311  2.761  -1.706 HAF TMI 31 
TMI HAE HAE H 0 1 N N N 86.323 31.789 11.891 3.965  4.292  0.324  HAE TMI 32 
TMI HAC HAC H 0 1 N N N 89.734 33.581 10.097 1.981  0.936  1.893  HAC TMI 33 
TMI HCB HCB H 0 1 N N N 91.380 34.975 12.576 0.665  -0.296 1.391  HCB TMI 34 
TMI HCC HCC H 0 1 N N N 92.777 36.363 11.049 -1.755 -0.456 1.804  HCC TMI 35 
TMI HCF HCF H 0 1 N N N 92.409 31.452 10.301 -0.081 0.764  -2.673 HCF TMI 36 
TMI HCE HCE H 0 1 N N N 93.808 32.841 8.779  -2.504 0.603  -2.280 HCE TMI 37 
TMI HDB HDB H 0 1 N N N 94.789 36.828 10.521 -3.590 -1.778 1.278  HDB TMI 38 
TMI HDC HDC H 0 1 N N N 96.247 38.167 9.012  -6.013 -1.933 1.676  HDC TMI 39 
TMI HDD HDD H 0 1 N N N 96.433 37.568 6.598  -7.538 -0.291 0.660  HDD TMI 40 
TMI HDE HDE H 0 1 N N N 95.147 35.626 5.694  -6.649 1.513  -0.757 HDE TMI 41 
TMI HDF HDF H 0 1 N N N 93.689 34.289 7.206  -4.228 1.688  -1.159 HDF TMI 42 
# 
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 
TMI CBB CBC SING Y N 1  
TMI CBB CBA DOUB Y N 2  
TMI CBB HBB SING N N 3  
TMI CBC CBD DOUB Y N 4  
TMI CBC HBC SING N N 5  
TMI CBD CBE SING Y N 6  
TMI CBD HBD SING N N 7  
TMI CBE CBF DOUB Y N 8  
TMI CBE HBE SING N N 9  
TMI CBF CBA SING Y N 10 
TMI CBF HBF SING N N 11 
TMI CBA CAA SING N N 12 
TMI CAA NAB SING N N 13 
TMI CAA CCA SING N N 14 
TMI CAA HAA SING N N 15 
TMI NAB CAF SING Y N 16 
TMI NAB CAC SING Y N 17 
TMI CAF CAE DOUB Y N 18 
TMI CAF HAF SING N N 19 
TMI CAE NAD SING Y N 20 
TMI CAE HAE SING N N 21 
TMI NAD CAC DOUB Y N 22 
TMI CAC HAC SING N N 23 
TMI CCA CCB SING Y N 24 
TMI CCA CCF DOUB Y N 25 
TMI CCB CCC DOUB Y N 26 
TMI CCB HCB SING N N 27 
TMI CCC CCD SING Y N 28 
TMI CCC HCC SING N N 29 
TMI CCF CCE SING Y N 30 
TMI CCF HCF SING N N 31 
TMI CCE CCD DOUB Y N 32 
TMI CCE HCE SING N N 33 
TMI CCD CDA SING N N 34 
TMI CDA CDB DOUB Y N 35 
TMI CDA CDF SING Y N 36 
TMI CDB CDC SING Y N 37 
TMI CDB HDB SING N N 38 
TMI CDC CDD DOUB Y N 39 
TMI CDC HDC SING N N 40 
TMI CDD CDE SING Y N 41 
TMI CDD HDD SING N N 42 
TMI CDE CDF DOUB Y N 43 
TMI CDE HDE SING N N 44 
TMI CDF HDF SING N N 45 
# 
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 
TMI SMILES           ACDLabs              10.04 n1ccn(c1)C(c3ccc(c2ccccc2)cc3)c4ccccc4                                                                           
TMI InChI            InChI                1.02b InChI=1/C22H18N2/c1-3-7-18(8-4-1)19-11-13-21(14-12-19)22(24-16-15-23-17-24)20-9-5-2-6-10-20/h1-17,22H/t22-/m0/s1 
TMI InChIKey         InChI                1.02b OCAPBUJLXMYKEJ-QFIPXVFZBI                                                                                        
TMI SMILES_CANONICAL CACTVS               3.341 c1ccc(cc1)[C@H](n2ccnc2)c3ccc(cc3)c4ccccc4                                                                       
TMI SMILES           CACTVS               3.341 c1ccc(cc1)[CH](n2ccnc2)c3ccc(cc3)c4ccccc4                                                                        
TMI SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)c2ccc(cc2)[C@H](c3ccccc3)n4ccnc4                                                                       
TMI SMILES           "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)c2ccc(cc2)C(c3ccccc3)n4ccnc4                                                                           
# 
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 
TMI "SYSTEMATIC NAME" ACDLabs              10.04 1-[(S)-biphenyl-4-yl(phenyl)methyl]-1H-imidazole 
TMI "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 1-[(S)-phenyl-(4-phenylphenyl)methyl]imidazole   
# 
