data_7OY
# 
_chem_comp.id                                    7OY 
_chem_comp.name                                  "(3-chloro-4-fluorophenyl)[(5S)-3,3-difluoro-5-(5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methanone" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C18 H15 Cl 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                     2016-11-28 
_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                        409.793 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     7OY 
_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        5TZX 
_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 
7OY N3   N1  N  0 1 Y N N 4.696  3.473  7.044 -5.888 1.003  -0.181 N3   7OY 1  
7OY C4   C1  C  0 1 Y N N 5.916  4.032  7.092 -5.336 -0.145 -0.591 C4   7OY 2  
7OY C6   C2  C  0 1 Y N N 6.221  3.871  4.717 -3.233 0.544  0.240  C6   7OY 3  
7OY C8   C3  C  0 1 Y N N 7.743  4.928  7.612 -4.876 -2.104 -1.406 C8   7OY 4  
7OY C10  C4  C  0 1 N N N 2.898  2.503  5.780 -5.811 3.203  0.878  C10  7OY 5  
7OY C13  C5  C  0 1 N N N 8.123  3.355  1.396 -0.108 -1.211 1.593  C13  7OY 6  
7OY C17  C6  C  0 1 N N N 9.331  6.635  1.999 1.339  0.377  -1.208 C17  7OY 7  
7OY C20  C7  C  0 1 Y N N 9.911  6.858  4.406 3.633  1.043  -0.502 C20  7OY 8  
7OY C21  C8  C  0 1 Y N N 10.187 7.710  5.456 4.940  0.721  -0.201 C21  7OY 9  
7OY C22  C9  C  0 1 Y N N 9.881  9.625  4.047 4.489  -1.594 -0.670 C22  7OY 10 
7OY C23  C10 C  0 1 Y N N 9.611  8.799  2.982 3.177  -1.285 -0.961 C23  7OY 11 
7OY C18  C11 C  0 1 Y N N 9.624  7.438  3.184 2.741  0.039  -0.885 C18  7OY 12 
7OY C27  C12 C  0 1 Y N N 10.168 9.069  5.266 5.370  -0.595 -0.285 C27  7OY 13 
7OY C1   C13 C  0 1 Y N N 5.009  3.303  4.616 -3.801 1.706  0.653  C1   7OY 14 
7OY C2   C14 C  0 1 Y N N 4.260  3.128  5.874 -5.166 1.918  0.425  C2   7OY 15 
7OY C12  C15 C  0 1 N N N 7.018  3.162  2.416 -1.596 -0.967 1.332  C12  7OY 16 
7OY C16  C16 C  0 1 N N N 7.392  5.580  3.180 -1.067 0.072  -0.877 C16  7OY 17 
7OY C14  C17 C  0 1 N N N 8.219  4.796  0.952 0.609  -1.441 0.259  C14  7OY 18 
7OY C11  C18 C  0 1 N N S 7.149  4.126  3.569 -1.766 0.286  0.469  C11  7OY 19 
7OY N7   N2  N  0 1 Y N N 6.577  4.463  8.140 -5.834 -1.208 -1.213 N7   7OY 20 
7OY N9   N3  N  0 1 Y N N 7.832  4.794  6.292 -3.745 -1.651 -0.921 N9   7OY 21 
7OY N5   N4  N  0 1 Y N N 6.660  4.229  5.963 -4.007 -0.384 -0.384 N5   7OY 22 
7OY N15  N5  N  0 1 N N N 8.317  5.711  2.065 0.331  -0.305 -0.630 N15  7OY 23 
7OY O19  O1  O  0 1 N N N 10.020 6.839  1.012 1.095  1.271  -1.995 O19  7OY 24 
7OY F28  F1  F  0 1 N N N 10.439 9.865  6.313 6.654  -0.904 0.000  F28  7OY 25 
7OY F25  F2  F  0 1 N N N 9.313  2.940  1.934 0.443  -0.095 2.233  F25  7OY 26 
7OY F26  F3  F  0 1 N N N 7.909  2.594  0.286 0.044  -2.339 2.407  F26  7OY 27 
7OY CL24 CL1 CL 0 0 N N N 10.566 7.157  7.048 6.049  1.966  0.283  CL24 7OY 28 
7OY H1   H1  H  0 1 N N N 8.526  5.367  8.212 -5.007 -3.061 -1.889 H1   7OY 29 
7OY H2   H2  H  0 1 N N N 2.456  2.432  6.785 -5.748 3.942  0.079  H2   7OY 30 
7OY H3   H3  H  0 1 N N N 2.254  3.123  5.139 -6.857 3.019  1.120  H3   7OY 31 
7OY H4   H4  H  0 1 N N N 2.986  1.496  5.346 -5.294 3.577  1.761  H4   7OY 32 
7OY H5   H5  H  0 1 N N N 9.919  5.786  4.533 3.299  2.068  -0.437 H5   7OY 33 
7OY H6   H6  H  0 1 N N N 9.867  10.698 3.925 4.828  -2.617 -0.733 H6   7OY 34 
7OY H7   H7  H  0 1 N N N 9.393  9.210  2.007 2.491  -2.064 -1.258 H7   7OY 35 
7OY H8   H8  H  0 1 N N N 4.604  2.991  3.665 -3.207 2.457  1.151  H8   7OY 36 
7OY H9   H9  H  0 1 N N N 6.047  3.323  1.925 -2.019 -1.826 0.811  H9   7OY 37 
7OY H10  H10 H  0 1 N N N 7.066  2.134  2.804 -2.113 -0.827 2.281  H10  7OY 38 
7OY H11  H11 H  0 1 N N N 7.808  6.113  4.048 -1.569 -0.724 -1.427 H11  7OY 39 
7OY H12  H12 H  0 1 N N N 6.431  6.035  2.897 -1.102 0.995  -1.457 H12  7OY 40 
7OY H13  H13 H  0 1 N N N 9.112  4.912  0.320 1.683  -1.517 0.430  H13  7OY 41 
7OY H14  H14 H  0 1 N N N 7.321  5.046  0.368 0.244  -2.361 -0.198 H14  7OY 42 
7OY H15  H15 H  0 1 N N N 8.123  3.841  3.994 -1.321 1.141  0.979  H15  7OY 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 
7OY F26 C13  SING N N 1  
7OY C14 C13  SING N N 2  
7OY C14 N15  SING N N 3  
7OY O19 C17  DOUB N N 4  
7OY C13 F25  SING N N 5  
7OY C13 C12  SING N N 6  
7OY C17 N15  SING N N 7  
7OY C17 C18  SING N N 8  
7OY N15 C16  SING N N 9  
7OY C12 C11  SING N N 10 
7OY C23 C18  DOUB Y N 11 
7OY C23 C22  SING Y N 12 
7OY C16 C11  SING N N 13 
7OY C18 C20  SING Y N 14 
7OY C11 C6   SING N N 15 
7OY C22 C27  DOUB Y N 16 
7OY C20 C21  DOUB Y N 17 
7OY C1  C6   DOUB Y N 18 
7OY C1  C2   SING Y N 19 
7OY C6  N5   SING Y N 20 
7OY C27 C21  SING Y N 21 
7OY C27 F28  SING N N 22 
7OY C21 CL24 SING N N 23 
7OY C10 C2   SING N N 24 
7OY C2  N3   DOUB Y N 25 
7OY N5  N9   SING Y N 26 
7OY N5  C4   SING Y N 27 
7OY N9  C8   DOUB Y N 28 
7OY N3  C4   SING Y N 29 
7OY C4  N7   DOUB Y N 30 
7OY C8  N7   SING Y N 31 
7OY C8  H1   SING N N 32 
7OY C10 H2   SING N N 33 
7OY C10 H3   SING N N 34 
7OY C10 H4   SING N N 35 
7OY C20 H5   SING N N 36 
7OY C22 H6   SING N N 37 
7OY C23 H7   SING N N 38 
7OY C1  H8   SING N N 39 
7OY C12 H9   SING N N 40 
7OY C12 H10  SING N N 41 
7OY C16 H11  SING N N 42 
7OY C16 H12  SING N N 43 
7OY C14 H13  SING N N 44 
7OY C14 H14  SING N N 45 
7OY C11 H15  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 
7OY SMILES           ACDLabs              12.01 "n2c1ncnn1c(cc2C)C4CC(F)(CN(C(c3cc(Cl)c(cc3)F)=O)C4)F"                                                                                           
7OY InChI            InChI                1.03  "InChI=1S/C18H15ClF3N5O/c1-10-4-15(27-17(25-10)23-9-24-27)12-6-18(21,22)8-26(7-12)16(28)11-2-3-14(20)13(19)5-11/h2-5,9,12H,6-8H2,1H3/t12-/m0/s1" 
7OY InChIKey         InChI                1.03  OFIUQGXBRDYVBY-LBPRGKRZSA-N                                                                                                                      
7OY SMILES_CANONICAL CACTVS               3.385 "Cc1cc([C@@H]2CN(CC(F)(F)C2)C(=O)c3ccc(F)c(Cl)c3)n4ncnc4n1"                                                                                      
7OY SMILES           CACTVS               3.385 "Cc1cc([CH]2CN(CC(F)(F)C2)C(=O)c3ccc(F)c(Cl)c3)n4ncnc4n1"                                                                                        
7OY SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1cc(n2c(n1)ncn2)[C@H]3CC(CN(C3)C(=O)c4ccc(c(c4)Cl)F)(F)F"                                                                                     
7OY SMILES           "OpenEye OEToolkits" 2.0.6 "Cc1cc(n2c(n1)ncn2)C3CC(CN(C3)C(=O)c4ccc(c(c4)Cl)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 
7OY "SYSTEMATIC NAME" ACDLabs              12.01 "(3-chloro-4-fluorophenyl)[(5S)-3,3-difluoro-5-(5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methanone"                   
7OY "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]-(3-chloranyl-4-fluoranyl-phenyl)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 
7OY "Create component" 2016-11-28 RCSB 
7OY "Initial release"  2017-02-22 RCSB 
# 
