data_7OP
# 
_chem_comp.id                                    7OP 
_chem_comp.name                                  "[(5S)-3,3-difluoro-5-(5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl](4-fluorophenyl)methanone" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C18 H16 F3 N5 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2016-11-25 
_chem_comp.pdbx_modified_date                    2017-02-17 
_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                        375.348 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     7OP 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        5TZH 
_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 
7OP N3  N1  N 0 1 Y N N 4.871  3.769  6.850  -5.417 -0.703 0.105  N3  7OP 1  
7OP C4  C1  C 0 1 Y N N 6.061  4.395  6.828  -4.754 0.304  0.687  C4  7OP 2  
7OP C6  C2  C 0 1 Y N N 6.321  4.073  4.471  -2.736 -0.423 -0.308 C6  7OP 3  
7OP C8  C3  C 0 1 Y N N 7.850  5.418  7.219  -4.101 2.046  1.805  C8  7OP 4  
7OP C10 C4  C 0 1 N N N 3.108  2.620  5.706  -5.562 -2.689 -1.310 C10 7OP 5  
7OP C13 C5  C 0 1 N N N 8.127  3.537  1.120  0.523  1.244  -1.435 C13 7OP 6  
7OP C17 C6  C 0 1 N N N 9.043  6.981  1.533  1.849  -0.922 1.017  C17 7OP 7  
7OP C20 C7  C 0 1 Y N N 9.656  7.065  3.884  4.060  -1.664 0.145  C20 7OP 8  
7OP C21 C8  C 0 1 Y N N 9.949  7.793  5.009  5.387  -1.417 -0.135 C21 7OP 9  
7OP C22 C9  C 0 1 Y N N 9.621  9.833  3.787  5.164  0.816  0.728  C22 7OP 10 
7OP C26 C10 C 0 1 Y N N 9.928  9.166  4.948  5.941  -0.180 0.155  C26 7OP 11 
7OP C23 C11 C 0 1 Y N N 9.326  9.114  2.654  3.833  0.583  1.001  C23 7OP 12 
7OP C18 C12 C 0 1 Y N N 9.349  7.744  2.732  3.272  -0.663 0.716  C18 7OP 13 
7OP C1  C13 C 0 1 Y N N 5.145  3.443  4.447  -3.417 -1.441 -0.894 C1  7OP 14 
7OP C2  C14 C 0 1 Y N N 4.430  3.321  5.724  -4.793 -1.564 -0.666 C2  7OP 15 
7OP C12 C15 C 0 1 N N N 7.078  3.268  2.178  -0.978 1.096  -1.176 C12 7OP 16 
7OP C16 C16 C 0 1 N N N 7.350  5.731  2.851  -0.522 -0.347 0.811  C16 7OP 17 
7OP C14 C17 C 0 1 N N N 8.158  4.963  0.644  1.276  1.178  -0.103 C14 7OP 18 
7OP C11 C18 C 0 1 N N S 7.199  4.289  3.290  -1.254 -0.264 -0.532 C11 7OP 19 
7OP N7  N2  N 0 1 Y N N 6.723  4.937  7.825  -5.142 1.287  1.492  N7  7OP 20 
7OP N9  N3  N 0 1 Y N N 7.918  5.199  5.907  -3.023 1.580  1.219  N9  7OP 21 
7OP N5  N4  N 0 1 Y N N 6.769  4.547  5.673  -3.411 0.452  0.485  N5  7OP 22 
7OP N15 N5  N 0 1 N N N 8.243  5.890  1.728  0.903  -0.062 0.591  N15 7OP 23 
7OP O19 O1  O 0 1 N N N 9.506  7.335  0.460  1.531  -1.910 1.650  O19 7OP 24 
7OP F27 F1  F 0 1 N N N 10.216 9.868  6.055  7.242  0.057  -0.120 F27 7OP 25 
7OP F24 F2  F 0 1 N N N 9.348  3.207  1.615  0.958  0.208  -2.269 F24 7OP 26 
7OP F25 F3  F 0 1 N N N 7.929  2.762  0.027  0.772  2.475  -2.052 F25 7OP 27 
7OP H1  H1  H 0 1 N N N 8.626  5.936  7.763  -4.135 2.915  2.446  H1  7OP 28 
7OP H2  H2  H 0 1 N N N 2.692  2.595  6.724  -5.559 -3.555 -0.649 H2  7OP 29 
7OP H3  H3  H 0 1 N N N 2.417  3.158  5.040  -6.589 -2.371 -1.488 H3  7OP 30 
7OP H4  H4  H 0 1 N N N 3.243  1.592  5.340  -5.094 -2.953 -2.258 H4  7OP 31 
7OP H5  H5  H 0 1 N N N 9.667  5.985  3.905  3.630  -2.628 -0.082 H5  7OP 32 
7OP H6  H6  H 0 1 N N N 10.194 7.292  5.934  5.997  -2.189 -0.581 H6  7OP 33 
7OP H7  H7  H 0 1 N N N 9.612  10.913 3.765  5.600  1.778  0.952  H7  7OP 34 
7OP H8  H8  H 0 1 N N N 9.083  9.613  1.728  3.228  1.361  1.443  H8  7OP 35 
7OP H9  H9  H 0 1 N N N 4.738  3.041  3.531  -2.903 -2.148 -1.528 H9  7OP 36 
7OP H10 H10 H 0 1 N N N 6.077  3.337  1.726  -1.311 1.889  -0.507 H10 7OP 37 
7OP H11 H11 H 0 1 N N N 7.226  2.259  2.591  -1.518 1.167  -2.121 H11 7OP 38 
7OP H12 H12 H 0 1 N N N 7.743  6.315  3.696  -0.939 0.387  1.500  H12 7OP 39 
7OP H13 H13 H 0 1 N N N 6.359  6.116  2.568  -0.636 -1.348 1.228  H13 7OP 40 
7OP H14 H14 H 0 1 N N N 9.032  5.100  -0.009 2.350  1.184  -0.289 H14 7OP 41 
7OP H15 H15 H 0 1 N N N 7.239  5.167  0.074  1.005  2.036  0.513  H15 7OP 42 
7OP H16 H16 H 0 1 N N N 8.197  4.068  3.697  -0.899 -1.058 -1.190 H16 7OP 43 
# 
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 
7OP F25 C13 SING N N 1  
7OP O19 C17 DOUB N N 2  
7OP C14 C13 SING N N 3  
7OP C14 N15 SING N N 4  
7OP C13 F24 SING N N 5  
7OP C13 C12 SING N N 6  
7OP C17 N15 SING N N 7  
7OP C17 C18 SING N N 8  
7OP N15 C16 SING N N 9  
7OP C12 C11 SING N N 10 
7OP C23 C18 DOUB Y N 11 
7OP C23 C22 SING Y N 12 
7OP C18 C20 SING Y N 13 
7OP C16 C11 SING N N 14 
7OP C11 C6  SING N N 15 
7OP C22 C26 DOUB Y N 16 
7OP C20 C21 DOUB Y N 17 
7OP C1  C6  DOUB Y N 18 
7OP C1  C2  SING Y N 19 
7OP C6  N5  SING Y N 20 
7OP C26 C21 SING Y N 21 
7OP C26 F27 SING N N 22 
7OP N5  N9  SING Y N 23 
7OP N5  C4  SING Y N 24 
7OP C10 C2  SING N N 25 
7OP C2  N3  DOUB Y N 26 
7OP N9  C8  DOUB Y N 27 
7OP C4  N3  SING Y N 28 
7OP C4  N7  DOUB Y N 29 
7OP C8  N7  SING Y N 30 
7OP C8  H1  SING N N 31 
7OP C10 H2  SING N N 32 
7OP C10 H3  SING N N 33 
7OP C10 H4  SING N N 34 
7OP C20 H5  SING N N 35 
7OP C21 H6  SING N N 36 
7OP C22 H7  SING N N 37 
7OP C23 H8  SING N N 38 
7OP C1  H9  SING N N 39 
7OP C12 H10 SING N N 40 
7OP C12 H11 SING N N 41 
7OP C16 H12 SING N N 42 
7OP C16 H13 SING N N 43 
7OP C14 H14 SING N N 44 
7OP C14 H15 SING N N 45 
7OP C11 H16 SING N N 46 
# 
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 
7OP SMILES           ACDLabs              12.01 "n2c1ncnn1c(cc2C)C4CC(F)(CN(C(c3ccc(cc3)F)=O)C4)F"                                                                                           
7OP InChI            InChI                1.03  "InChI=1S/C18H16F3N5O/c1-11-6-15(26-17(24-11)22-10-23-26)13-7-18(20,21)9-25(8-13)16(27)12-2-4-14(19)5-3-12/h2-6,10,13H,7-9H2,1H3/t13-/m0/s1" 
7OP InChIKey         InChI                1.03  IWFCNIDUKUQMFM-ZDUSSCGKSA-N                                                                                                                  
7OP SMILES_CANONICAL CACTVS               3.385 "Cc1cc([C@@H]2CN(CC(F)(F)C2)C(=O)c3ccc(F)cc3)n4ncnc4n1"                                                                                      
7OP SMILES           CACTVS               3.385 "Cc1cc([CH]2CN(CC(F)(F)C2)C(=O)c3ccc(F)cc3)n4ncnc4n1"                                                                                        
7OP SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1cc(n2c(n1)ncn2)[C@H]3CC(CN(C3)C(=O)c4ccc(cc4)F)(F)F"                                                                                     
7OP SMILES           "OpenEye OEToolkits" 2.0.6 "Cc1cc(n2c(n1)ncn2)C3CC(CN(C3)C(=O)c4ccc(cc4)F)(F)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 
7OP "SYSTEMATIC NAME" ACDLabs              12.01 "[(5S)-3,3-difluoro-5-(5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl](4-fluorophenyl)methanone"            
7OP "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "[(5~{S})-3,3-bis(fluoranyl)-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]-(4-fluorophenyl)methanone" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
7OP "Create component" 2016-11-25 RCSB 
7OP "Initial release"  2017-02-22 RCSB 
# 
