data_TZY
# 
_chem_comp.id                                    TZY 
_chem_comp.name                                  6-[4-(4-FLUOROPHENYL)-1,3-OXAZOL-5-YL]-3-ISOPROPYL[1,2,4]TRIAZOLO[4,3-A]PYRIDINE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C18 H15 F N4 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         TRIAZOLOPYRIDINE 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2005-06-16 
_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                        322.336 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     TZY 
_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        1ZZL 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
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 
TZY C7   C7   C 0 1 Y N N 0.632  11.597 30.679 1.557  -0.713 -0.031 C7   TZY 1  
TZY C9   C9   C 0 1 Y N N 2.329  15.362 30.486 -1.409 -3.839 -0.012 C9   TZY 2  
TZY C13  C13  C 0 1 Y N N 2.295  9.604  31.656 0.666  1.476  -1.479 C13  TZY 3  
TZY C21  C21  C 0 1 N N N -2.385 10.579 30.324 4.596  -0.319 0.885  C21  TZY 4  
TZY C8   C8   C 0 1 Y N N 2.801  10.848 31.405 -0.173 0.434  -1.255 C8   TZY 5  
TZY C18  C18  C 0 1 Y N N 7.464  11.619 30.489 -4.293 1.778  0.461  C18  TZY 6  
TZY C16  C16  C 0 1 Y N N 0.904  9.344  31.415 1.981  1.428  -0.971 C16  TZY 7  
TZY F22  F22  F 0 1 N N N 8.635  10.960 30.558 -5.032 2.902  0.593  F22  TZY 8  
TZY C15  C15  C 0 1 Y N N 7.173  12.506 31.519 -4.830 0.670  -0.174 C15  TZY 9  
TZY C11  C11  C 0 1 Y N N 5.957  13.194 31.528 -4.079 -0.480 -0.311 C11  TZY 10 
TZY C14  C14  C 0 1 Y N N 6.553  11.372 29.463 -3.002 1.739  0.962  C14  TZY 11 
TZY C10  C10  C 0 1 Y N N 5.330  12.064 29.451 -2.245 0.593  0.834  C10  TZY 12 
TZY C5   C5   C 0 1 Y N N 5.030  12.974 30.497 -2.778 -0.524 0.191  C5   TZY 13 
TZY C2   C2   C 0 1 Y N N 3.730  13.738 30.532 -1.968 -1.756 0.047  C2   TZY 14 
TZY N6   N6   N 0 1 Y N N 3.588  15.077 30.420 -2.405 -3.026 0.187  N6   TZY 15 
TZY O4   O4   O 0 1 Y N N 1.580  14.265 30.658 -0.304 -3.135 -0.292 O4   TZY 16 
TZY C1   C1   C 0 1 Y N N 2.444  13.223 30.659 -0.626 -1.824 -0.265 C1   TZY 17 
TZY C3   C3   C 0 1 Y N N 1.975  11.857 30.873 0.281  -0.686 -0.514 C3   TZY 18 
TZY N12  N12  N 0 1 Y N N 0.092  10.360 30.942 2.402  0.331  -0.260 N12  TZY 19 
TZY C17  C17  C 0 1 Y N N -1.158 9.821  30.811 3.692  0.587  0.090  C17  TZY 20 
TZY C24  C24  C 0 1 N N N -3.074 11.207 31.549 5.823  -0.681 0.045  C24  TZY 21 
TZY C23  C23  C 0 1 N N N -3.380 9.664  29.603 5.045  0.400  2.159  C23  TZY 22 
TZY N19  N19  N 0 1 Y N N 0.140  8.260  31.555 3.003  2.266  -1.023 N19  TZY 23 
TZY N20  N20  N 0 1 Y N N -1.090 8.558  31.227 4.006  1.761  -0.396 N20  TZY 24 
TZY H7   H7   H 0 1 N N N -0.026 12.398 30.304 1.900  -1.567 0.533  H7   TZY 25 
TZY H9   H9   H 0 1 N N N 1.948  16.394 30.406 -1.465 -4.916 0.039  H9   TZY 26 
TZY H13  H13  H 0 1 N N N 2.986  8.835  32.040 0.331  2.334  -2.042 H13  TZY 27 
TZY H21  H21  H 0 1 N N N -2.056 11.355 29.594 4.057  -1.228 1.152  H21  TZY 28 
TZY H8   H8   H 0 1 N N N 3.864  11.035 31.629 -1.183 0.458  -1.638 H8   TZY 29 
TZY H15  H15  H 0 1 N N N 7.906  12.663 32.328 -5.837 0.705  -0.562 H15  TZY 30 
TZY H11  H11  H 0 1 N N N 5.731  13.904 32.341 -4.497 -1.343 -0.806 H11  TZY 31 
TZY H14  H14  H 0 1 N N N 6.795  10.641 28.673 -2.589 2.605  1.456  H14  TZY 32 
TZY H10  H10  H 0 1 N N N 4.613  11.894 28.629 -1.239 0.563  1.225  H10  TZY 33 
TZY H241 1H24 H 0 0 N N N -3.972 11.762 31.192 6.476  -1.337 0.621  H241 TZY 34 
TZY H242 2H24 H 0 0 N N N -3.315 10.458 32.339 5.503  -1.193 -0.862 H242 TZY 35 
TZY H243 3H24 H 0 0 N N N -2.385 11.843 32.152 6.362  0.227  -0.221 H243 TZY 36 
TZY H231 1H23 H 0 0 N N N -4.278 10.219 29.246 5.585  1.308  1.893  H231 TZY 37 
TZY H232 2H23 H 0 0 N N N -2.888 9.111  28.768 4.172  0.658  2.758  H232 TZY 38 
TZY H233 3H23 H 0 0 N N N -3.668 8.797  30.242 5.699  -0.256 2.735  H233 TZY 39 
# 
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 
TZY C7  C3   DOUB Y N 1  
TZY C7  N12  SING Y N 2  
TZY C7  H7   SING N N 3  
TZY C9  N6   DOUB Y N 4  
TZY C9  O4   SING Y N 5  
TZY C9  H9   SING N N 6  
TZY C13 C8   DOUB Y N 7  
TZY C13 C16  SING Y N 8  
TZY C13 H13  SING N N 9  
TZY C21 C17  SING N N 10 
TZY C21 C24  SING N N 11 
TZY C21 C23  SING N N 12 
TZY C21 H21  SING N N 13 
TZY C8  C3   SING Y N 14 
TZY C8  H8   SING N N 15 
TZY C18 F22  SING N N 16 
TZY C18 C15  DOUB Y N 17 
TZY C18 C14  SING Y N 18 
TZY C16 N12  SING Y N 19 
TZY C16 N19  DOUB Y N 20 
TZY C15 C11  SING Y N 21 
TZY C15 H15  SING N N 22 
TZY C11 C5   DOUB Y N 23 
TZY C11 H11  SING N N 24 
TZY C14 C10  DOUB Y N 25 
TZY C14 H14  SING N N 26 
TZY C10 C5   SING Y N 27 
TZY C10 H10  SING N N 28 
TZY C5  C2   SING N N 29 
TZY C2  N6   SING Y N 30 
TZY C2  C1   DOUB Y N 31 
TZY O4  C1   SING Y N 32 
TZY C1  C3   SING N N 33 
TZY N12 C17  SING Y N 34 
TZY C17 N20  DOUB Y N 35 
TZY C24 H241 SING N N 36 
TZY C24 H242 SING N N 37 
TZY C24 H243 SING N N 38 
TZY C23 H231 SING N N 39 
TZY C23 H232 SING N N 40 
TZY C23 H233 SING N N 41 
TZY N19 N20  SING Y N 42 
# 
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 
TZY SMILES           ACDLabs              10.04 Fc4ccc(c1ncoc1c3ccc2nnc(n2c3)C(C)C)cc4                                                                      
TZY InChI            InChI                1.02b InChI=1/C18H15FN4O/c1-11(2)18-22-21-15-8-5-13(9-23(15)18)17-16(20-10-24-17)12-3-6-14(19)7-4-12/h3-11H,1-2H3 
TZY InChIKey         InChI                1.02b OVCXRBARSPBVMC-UHFFFAOYAP                                                                                   
TZY SMILES_CANONICAL CACTVS               3.341 CC(C)c1nnc2ccc(cn12)c3ocnc3c4ccc(F)cc4                                                                      
TZY SMILES           CACTVS               3.341 CC(C)c1nnc2ccc(cn12)c3ocnc3c4ccc(F)cc4                                                                      
TZY SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC(C)c1nnc2n1cc(cc2)c3c(nco3)c4ccc(cc4)F                                                                    
TZY SMILES           "OpenEye OEToolkits" 1.5.0 CC(C)c1nnc2n1cc(cc2)c3c(nco3)c4ccc(cc4)F                                                                    
# 
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 
TZY "SYSTEMATIC NAME" ACDLabs              10.04 6-[4-(4-fluorophenyl)-1,3-oxazol-5-yl]-3-(1-methylethyl)[1,2,4]triazolo[4,3-a]pyridine 
TZY "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 6-[4-(4-fluorophenyl)-1,3-oxazol-5-yl]-3-propan-2-yl-[1,2,4]triazolo[4,5-a]pyridine    
# 
