data_TPF
# 
_chem_comp.id                                    TPF 
_chem_comp.name                                  2-(2,4-DIFLUOROPHENYL)-1,3-DI(1H-1,2,4-TRIAZOL-1-YL)PROPAN-2-OL 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C13 H12 F2 N6 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "FLUCONAZOLE; ALPHA-(2,4-DIFLUOROPHENYL)-ALPHA-(1H-1,2,4-TRIAZOLE-1-YLMETHYL)-1H-1,2,4-TRIAZOLE-1-ETHANOL; ELAZOR; TRIFLUCAN; BIOZOLENE" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2000-11-03 
_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                        306.271 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     TPF 
_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        1EA1 
_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 
TPF O    O    O 0 1 N N N -16.951 -4.208 67.846 -0.316 1.593  0.888  O    TPF 1  
TPF C1   C1   C 0 1 N N N -17.096 -2.850 67.404 0.244  0.322  0.552  C1   TPF 2  
TPF C2   C2   C 0 1 N N N -16.938 -1.932 68.654 1.475  0.061  1.421  C2   TPF 3  
TPF C5   C5   C 0 1 N N N -15.983 -2.548 66.379 -0.794 -0.773 0.796  C5   TPF 4  
TPF C8   C8   C 0 1 Y N N -18.537 -2.685 66.786 0.645  0.320  -0.900 C8   TPF 5  
TPF N1   N1   N 0 1 Y N N -15.581 -2.033 69.236 1.085  0.064  2.833  N1   TPF 6  
TPF C3   C3   C 0 1 Y N N -15.204 -2.732 70.324 1.217  -0.947 3.708  C3   TPF 7  
TPF N3   N3   N 0 1 Y N N -14.406 -1.404 68.754 0.505  1.127  3.544  N3   TPF 8  
TPF N2   N2   N 0 1 Y N N -13.907 -2.554 70.504 0.753  -0.549 4.864  N2   TPF 9  
TPF C4   C4   C 0 1 Y N N -13.424 -1.751 69.555 0.318  0.706  4.767  C4   TPF 10 
TPF N4   N4   N 0 1 Y N N -16.118 -3.370 65.191 -1.973 -0.523 -0.036 N4   TPF 11 
TPF C6   C6   C 0 1 Y N N -15.926 -4.690 65.074 -2.480 -1.336 -0.979 C6   TPF 12 
TPF N6   N6   N 0 1 Y N N -16.484 -2.907 63.918 -2.802 0.609  -0.003 N6   TPF 13 
TPF N5   N5   N 0 1 Y N N -16.155 -5.018 63.837 -3.533 -0.754 -1.493 N5   TPF 14 
TPF C7   C7   C 0 1 Y N N -16.492 -3.939 63.134 -3.729 0.426  -0.906 C7   TPF 15 
TPF C9   C9   C 0 1 Y N N -19.423 -3.802 66.754 0.443  1.447  -1.675 C9   TPF 16 
TPF C13  C13  C 0 1 Y N N -19.008 -1.423 66.239 1.220  -0.809 -1.457 C13  TPF 17 
TPF C10  C10  C 0 1 Y N N -20.723 -3.680 66.206 0.810  1.445  -3.007 C10  TPF 18 
TPF C11  C11  C 0 1 Y N N -21.171 -2.443 65.677 1.380  0.314  -3.568 C11  TPF 19 
TPF F1   F1   F 0 1 N N N -22.424 -2.337 65.155 1.739  0.313  -4.870 F1   TPF 20 
TPF C12  C12  C 0 1 Y N N -20.314 -1.321 65.694 1.583  -0.813 -2.793 C12  TPF 21 
TPF F2   F2   F 0 1 N N N -18.228 -0.331 66.237 1.417  -1.910 -0.700 F2   TPF 22 
TPF HO   HO   H 0 1 N N N -17.047 -4.767 67.084 0.368  2.254  0.720  HO   TPF 23 
TPF HC21 1HC2 H 0 0 N N N -17.202 -0.874 68.418 1.903  -0.907 1.164  HC21 TPF 24 
TPF HC22 2HC2 H 0 0 N N N -17.724 -2.142 69.415 2.215  0.843  1.247  HC22 TPF 25 
TPF HC51 1HC5 H 0 0 N N N -15.947 -1.463 66.123 -0.367 -1.742 0.539  HC51 TPF 26 
TPF HC52 2HC5 H 0 0 N N N -14.970 -2.651 66.833 -1.084 -0.771 1.847  HC52 TPF 27 
TPF HC3  HC3  H 0 1 N N N -15.853 -3.351 70.965 1.633  -1.921 3.493  HC3  TPF 28 
TPF HC4  HC4  H 0 1 N N N -12.375 -1.424 69.449 -0.114 1.284  5.571  HC4  TPF 29 
TPF HC6  HC6  H 0 1 N N N -15.627 -5.394 65.868 -2.087 -2.301 -1.263 HC6  TPF 30 
TPF HC7  HC7  H 0 1 N N N -16.741 -3.905 62.060 -4.526 1.116  -1.136 HC7  TPF 31 
TPF HC9  HC9  H 0 1 N N N -19.097 -4.775 67.159 -0.001 2.329  -1.238 HC9  TPF 32 
TPF H10  H10  H 0 1 N N N -21.392 -4.556 66.191 0.652  2.326  -3.611 H10  TPF 33 
TPF H12  H12  H 0 1 N N N -20.666 -0.361 65.280 2.027  -1.696 -3.229 H12  TPF 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 
TPF O   C1   SING N N 1  
TPF O   HO   SING N N 2  
TPF C1  C2   SING N N 3  
TPF C1  C5   SING N N 4  
TPF C1  C8   SING N N 5  
TPF C2  N1   SING N N 6  
TPF C2  HC21 SING N N 7  
TPF C2  HC22 SING N N 8  
TPF C5  N4   SING N N 9  
TPF C5  HC51 SING N N 10 
TPF C5  HC52 SING N N 11 
TPF C8  C9   DOUB Y N 12 
TPF C8  C13  SING Y N 13 
TPF N1  C3   SING Y N 14 
TPF N1  N3   SING Y N 15 
TPF C3  N2   DOUB Y N 16 
TPF C3  HC3  SING N N 17 
TPF N3  C4   DOUB Y N 18 
TPF N2  C4   SING Y N 19 
TPF C4  HC4  SING N N 20 
TPF N4  C6   SING Y N 21 
TPF N4  N6   SING Y N 22 
TPF C6  N5   DOUB Y N 23 
TPF C6  HC6  SING N N 24 
TPF N6  C7   DOUB Y N 25 
TPF N5  C7   SING Y N 26 
TPF C7  HC7  SING N N 27 
TPF C9  C10  SING Y N 28 
TPF C9  HC9  SING N N 29 
TPF C13 C12  DOUB Y N 30 
TPF C13 F2   SING N N 31 
TPF C10 C11  DOUB Y N 32 
TPF C10 H10  SING N N 33 
TPF C11 F1   SING N N 34 
TPF C11 C12  SING Y N 35 
TPF C12 H12  SING N N 36 
# 
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 
TPF SMILES           ACDLabs              10.04 Fc1ccc(c(F)c1)C(O)(Cn2ncnc2)Cn3ncnc3                                                                      
TPF InChI            InChI                1.02b InChI=1/C13H12F2N6O/c14-10-1-2-11(12(15)3-10)13(22,4-20-8-16-6-18-20)5-21-9-17-7-19-21/h1-3,6-9,22H,4-5H2 
TPF InChIKey         InChI                1.02b RFHAOTPXVQNOHP-UHFFFAOYAZ                                                                                 
TPF SMILES_CANONICAL CACTVS               3.341 OC(Cn1cncn1)(Cn2cncn2)c3ccc(F)cc3F                                                                        
TPF SMILES           CACTVS               3.341 OC(Cn1cncn1)(Cn2cncn2)c3ccc(F)cc3F                                                                        
TPF SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1cc(c(cc1F)F)C(Cn2cncn2)(Cn3cncn3)O                                                                      
TPF SMILES           "OpenEye OEToolkits" 1.5.0 c1cc(c(cc1F)F)C(Cn2cncn2)(Cn3cncn3)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 
TPF "SYSTEMATIC NAME" ACDLabs              10.04 2-(2,4-difluorophenyl)-1,3-di-1H-1,2,4-triazol-1-ylpropan-2-ol 
TPF "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-ol  
# 
