data_D0A
# 
_chem_comp.id                                    D0A 
_chem_comp.name                                  "N-(3-fluoropyridin-4-yl)-2-[6-(trifluoromethyl)pyridin-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H10 F4 N6" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2017-10-10 
_chem_comp.pdbx_modified_date                    2018-02-02 
_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                        374.295 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     D0A 
_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        6B8Y 
_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 
D0A C13 C1  C 0 1 Y N N 4.156  7.382  3.021  -0.694 -1.944 0.590  C13 D0A 1  
D0A C17 C2  C 0 1 Y N N 1.896  6.644  3.227  -2.528 -3.255 -0.218 C17 D0A 2  
D0A C16 C3  C 0 1 Y N N 1.907  6.388  1.860  -1.724 -4.372 -0.102 C16 D0A 3  
D0A C19 C4  C 0 1 Y N N 5.959  11.173 4.124  1.856  2.998  -0.035 C19 D0A 4  
D0A C20 C5  C 0 1 Y N N 6.755  12.011 3.365  3.240  3.043  -0.052 C20 D0A 5  
D0A C21 C6  C 0 1 Y N N 8.069  12.212 3.729  3.941  1.847  -0.068 C21 D0A 6  
D0A C22 C7  C 0 1 Y N N 8.557  11.557 4.849  3.243  0.652  -0.066 C22 D0A 7  
D0A C24 C8  C 0 1 N N N 10.013 11.586 5.230  4.001  -0.651 -0.083 C24 D0A 8  
D0A C11 C9  C 0 1 Y N N 6.509  10.553 5.245  1.219  1.760  -0.034 C11 D0A 9  
D0A C12 C10 C 0 1 Y N N 3.036  7.165  3.829  -2.007 -2.006 0.128  C12 D0A 10 
D0A C1  C11 C 0 1 Y N N 4.213  7.661  7.303  -2.941 1.568  0.032  C1  D0A 11 
D0A C2  C12 C 0 1 Y N N 5.238  8.451  7.943  -2.279 2.812  0.031  C2  D0A 12 
D0A N3  N1  N 0 1 Y N N 5.979  9.390  7.321  -0.949 2.825  0.009  N3  D0A 13 
D0A C4  C13 C 0 1 Y N N 5.669  9.606  6.029  -0.263 1.694  -0.011 C4  D0A 14 
D0A N5  N2  N 0 1 Y N N 4.685  8.996  5.353  -0.850 0.502  -0.010 N5  D0A 15 
D0A C6  C14 C 0 1 Y N N 3.984  8.032  5.946  -2.173 0.393  0.015  C6  D0A 16 
D0A C7  C15 C 0 1 Y N N 3.729  6.723  8.280  -4.371 1.868  0.057  C7  D0A 17 
D0A C8  C16 C 0 1 Y N N 4.409  6.980  9.428  -4.487 3.207  0.069  C8  D0A 18 
D0A N9  N3  N 0 1 Y N N 5.291  8.015  9.234  -3.243 3.782  0.054  N9  D0A 19 
D0A N10 N4  N 0 1 N N N 3.043  7.371  5.215  -2.781 -0.852 0.015  N10 D0A 20 
D0A C14 C17 C 0 1 Y N N 4.077  7.067  1.675  0.041  -3.109 0.682  C14 D0A 21 
D0A N15 N5  N 0 1 Y N N 2.982  6.578  1.089  -0.484 -4.269 0.340  N15 D0A 22 
D0A F18 F1  F 0 1 N N N 0.853  6.311  4.032  -3.795 -3.367 -0.672 F18 D0A 23 
D0A N23 N6  N 0 1 Y N N 7.793  10.754 5.610  1.927  0.637  -0.050 N23 D0A 24 
D0A F25 F2  F 0 1 N N N 10.206 11.945 6.509  4.251  -1.062 1.231  F25 D0A 25 
D0A F26 F3  F 0 1 N N N 10.552 10.398 5.101  3.240  -1.624 -0.739 F26 D0A 26 
D0A F27 F4  F 0 1 N N N 10.723 12.434 4.459  5.214  -0.476 -0.756 F27 D0A 27 
D0A H32 H1  H 0 1 N N N 5.066  7.788  3.439  -0.255 -0.997 0.868  H32 D0A 28 
D0A H34 H2  H 0 1 N N N 1.003  6.018  1.399  -2.117 -5.342 -0.368 H34 D0A 29 
D0A H35 H3  H 0 1 N N N 4.928  11.002 3.853  1.278  3.911  -0.018 H35 D0A 30 
D0A H36 H4  H 0 1 N N N 6.350  12.504 2.494  3.762  3.989  -0.052 H36 D0A 31 
D0A H37 H5  H 0 1 N N N 8.706  12.867 3.153  5.021  1.848  -0.081 H37 D0A 32 
D0A H28 H6  H 0 1 N N N 2.975  5.965  8.131  -5.179 1.152  0.064  H28 D0A 33 
D0A H29 H7  H 0 1 N N N 4.275  6.448  10.358 -5.421 3.749  0.089  H29 D0A 34 
D0A H30 H8  H 0 1 N N N 5.888  8.395  9.940  -3.072 4.737  0.060  H30 D0A 35 
D0A H31 H9  H 0 1 N N N 2.271  6.990  5.725  -3.745 -0.920 -0.063 H31 D0A 36 
D0A H33 H10 H 0 1 N N N 4.953  7.226  1.063  1.059  -3.069 1.039  H33 D0A 37 
# 
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 
D0A N15 C14 DOUB Y N 1  
D0A N15 C16 SING Y N 2  
D0A C14 C13 SING Y N 3  
D0A C16 C17 DOUB Y N 4  
D0A C13 C12 DOUB Y N 5  
D0A C17 C12 SING Y N 6  
D0A C17 F18 SING N N 7  
D0A C20 C21 DOUB Y N 8  
D0A C20 C19 SING Y N 9  
D0A C21 C22 SING Y N 10 
D0A C12 N10 SING N N 11 
D0A C19 C11 DOUB Y N 12 
D0A F27 C24 SING N N 13 
D0A C22 C24 SING N N 14 
D0A C22 N23 DOUB Y N 15 
D0A F26 C24 SING N N 16 
D0A N10 C6  SING N N 17 
D0A C24 F25 SING N N 18 
D0A C11 N23 SING Y N 19 
D0A C11 C4  SING N N 20 
D0A N5  C6  DOUB Y N 21 
D0A N5  C4  SING Y N 22 
D0A C6  C1  SING Y N 23 
D0A C4  N3  DOUB Y N 24 
D0A C1  C2  DOUB Y N 25 
D0A C1  C7  SING Y N 26 
D0A N3  C2  SING Y N 27 
D0A C2  N9  SING Y N 28 
D0A C7  C8  DOUB Y N 29 
D0A N9  C8  SING Y N 30 
D0A C13 H32 SING N N 31 
D0A C16 H34 SING N N 32 
D0A C19 H35 SING N N 33 
D0A C20 H36 SING N N 34 
D0A C21 H37 SING N N 35 
D0A C7  H28 SING N N 36 
D0A C8  H29 SING N N 37 
D0A N9  H30 SING N N 38 
D0A N10 H31 SING N N 39 
D0A C14 H33 SING N N 40 
# 
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 
D0A SMILES           ACDLabs              12.01 "c1c(c(F)cnc1)Nc4c2c(ncc2)nc(c3cccc(C(F)(F)F)n3)n4"                                                                                 
D0A InChI            InChI                1.03  "InChI=1S/C17H10F4N6/c18-10-8-22-6-5-11(10)25-15-9-4-7-23-14(9)26-16(27-15)12-2-1-3-13(24-12)17(19,20)21/h1-8H,(H2,22,23,25,26,27)" 
D0A InChIKey         InChI                1.03  KNTWBIUWHSYQJE-UHFFFAOYSA-N                                                                                                         
D0A SMILES_CANONICAL CACTVS               3.385 "Fc1cnccc1Nc2nc(nc3[nH]ccc23)c4cccc(n4)C(F)(F)F"                                                                                    
D0A SMILES           CACTVS               3.385 "Fc1cnccc1Nc2nc(nc3[nH]ccc23)c4cccc(n4)C(F)(F)F"                                                                                    
D0A SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(nc(c1)C(F)(F)F)c2nc3c(cc[nH]3)c(n2)Nc4ccncc4F"                                                                                
D0A SMILES           "OpenEye OEToolkits" 2.0.6 "c1cc(nc(c1)C(F)(F)F)c2nc3c(cc[nH]3)c(n2)Nc4ccncc4F"                                                                                
# 
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 
D0A "SYSTEMATIC NAME" ACDLabs              12.01 "N-(3-fluoropyridin-4-yl)-2-[6-(trifluoromethyl)pyridin-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine"          
D0A "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-(3-fluoranylpyridin-4-yl)-2-[6-(trifluoromethyl)pyridin-2-yl]-7~{H}-pyrrolo[2,3-d]pyrimidin-4-amine" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
D0A "Create component" 2017-10-10 RCSB 
D0A "Initial release"  2018-02-07 RCSB 
# 
