data_F97
# 
_chem_comp.id                                    F97 
_chem_comp.name                                  "N-{2-(3,3-difluoropyrrolidin-1-yl)-6-[(3R)-pyrrolidin-3-yl]pyrimidin-4-yl}-1-(propan-2-yl)-1H-pyrazolo[4,3-c]pyridin-6-amine" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C21 H26 F2 N8" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2018-03-16 
_chem_comp.pdbx_modified_date                    2018-12-14 
_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                        428.482 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     F97 
_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        6CQF 
_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 
F97 C5  C1  C 0 1 Y N N -31.137 -11.466 -19.230 3.708  -1.073 -0.098 C5  F97 1  
F97 C6  C2  C 0 1 Y N N -32.074 -12.494 -19.127 2.325  -1.097 0.066  C6  F97 2  
F97 C7  C3  C 0 1 Y N N -32.307 -13.297 -20.235 1.761  -2.109 0.823  C7  F97 3  
F97 C10 C4  C 0 1 Y N N -30.471 -11.288 -20.464 4.474  -2.084 0.525  C10 F97 4  
F97 N12 N1  N 0 1 Y N N -29.696 -9.737  -19.066 5.887  -0.739 -0.561 N12 F97 5  
F97 C15 C5  C 0 1 Y N N -34.512 -16.173 -19.416 0.233  0.266  0.893  C15 F97 6  
F97 C21 C6  C 0 1 N N N -35.094 -15.113 -14.764 -4.083 0.432  -1.206 C21 F97 7  
F97 C22 C7  C 0 1 N N N -34.906 -14.147 -13.564 -5.436 -0.228 -1.549 C22 F97 8  
F97 C24 C8  C 0 1 N N N -34.235 -13.137 -15.683 -4.168 -1.505 0.113  C24 F97 9  
F97 C28 C9  C 0 1 N N N -37.260 -18.113 -19.217 -0.592 3.575  1.925  C28 F97 10 
F97 C1  C10 C 0 1 N N N -31.000 -8.804  -16.672 4.887  2.163  -0.916 C1  F97 11 
F97 C2  C11 C 0 1 N N N -31.040 -10.300 -16.993 4.226  0.928  -1.532 C2  F97 12 
F97 C3  C12 C 0 1 N N N -30.030 -11.022 -16.100 4.708  0.758  -2.974 C3  F97 13 
F97 N4  N2  N 0 1 Y N N -30.649 -10.502 -18.390 4.587  -0.259 -0.753 N4  F97 14 
F97 N8  N3  N 0 1 Y N N -31.659 -13.090 -21.376 2.511  -3.048 1.390  N8  F97 15 
F97 C9  C13 C 0 1 Y N N -30.768 -12.138 -21.529 3.822  -3.063 1.277  C9  F97 16 
F97 C11 C14 C 0 1 Y N N -29.562 -10.163 -20.286 5.865  -1.808 0.184  C11 F97 17 
F97 N13 N4  N 0 1 N N N -33.226 -14.346 -20.254 0.379  -2.143 0.995  N13 F97 18 
F97 C14 C15 C 0 1 Y N N -33.972 -14.895 -19.216 -0.371 -0.990 0.817  C14 F97 19 
F97 C16 C16 C 0 1 Y N N -35.257 -16.767 -18.417 -0.554 1.387  0.709  C16 F97 20 
F97 N17 N5  N 0 1 Y N N -35.452 -16.093 -17.293 -1.848 1.239  0.468  N17 F97 21 
F97 C18 C17 C 0 1 Y N N -34.935 -14.886 -17.124 -2.394 0.033  0.402  C18 F97 22 
F97 N19 N6  N 0 1 Y N N -34.214 -14.286 -18.062 -1.676 -1.066 0.572  N19 F97 23 
F97 N20 N7  N 0 1 N N N -35.178 -14.229 -15.937 -3.750 -0.080 0.148  N20 F97 24 
F97 C23 C18 C 0 1 N N N -34.560 -12.783 -14.221 -5.492 -1.502 -0.682 C23 F97 25 
F97 F25 F1  F 0 1 N N N -33.458 -12.205 -13.586 -5.575 -2.640 -1.491 F25 F97 26 
F97 F26 F2  F 0 1 N N N -35.676 -11.947 -14.181 -6.583 -1.448 0.192  F26 F97 27 
F97 C27 C19 C 0 1 N N R -35.832 -18.155 -18.606 0.054  2.764  0.782  C27 F97 28 
F97 C29 C20 C 0 1 N N N -37.993 -19.246 -18.457 -1.244 4.792  1.234  C29 F97 29 
F97 N30 N8  N 0 1 N N N -37.441 -19.156 -17.091 -0.489 4.951  -0.035 N30 F97 30 
F97 C31 C21 C 0 1 N N N -36.009 -18.850 -17.236 -0.262 3.559  -0.503 C31 F97 31 
F97 H1  H1  H 0 1 N N N -32.608 -12.662 -18.203 1.704  -0.340 -0.389 H1  F97 32 
F97 H2  H2  H 0 1 N N N -34.346 -16.691 -20.349 1.289  0.360  1.095  H2  F97 33 
F97 H3  H3  H 0 1 N N N -36.018 -15.698 -14.651 -3.320 0.132  -1.924 H3  F97 34 
F97 H4  H4  H 0 1 N N N -34.236 -15.796 -14.852 -4.183 1.518  -1.190 H4  F97 35 
F97 H5  H5  H 0 1 N N N -35.832 -14.072 -12.975 -6.259 0.440  -1.295 H5  F97 36 
F97 H6  H6  H 0 1 N N N -34.085 -14.487 -12.915 -5.473 -0.487 -2.608 H6  F97 37 
F97 H7  H7  H 0 1 N N N -33.193 -13.472 -15.793 -3.419 -2.108 -0.399 H7  F97 38 
F97 H8  H8  H 0 1 N N N -34.418 -12.284 -16.353 -4.332 -1.880 1.123  H8  F97 39 
F97 H9  H9  H 0 1 N N N -37.740 -17.140 -19.036 -1.348 2.977  2.432  H9  F97 40 
F97 H10 H10 H 0 1 N N N -37.234 -18.314 -20.298 0.169  3.904  2.632  H10 F97 41 
F97 H11 H11 H 0 1 N N N -31.293 -8.645  -15.624 4.544  2.285  0.111  H11 F97 42 
F97 H12 H12 H 0 1 N N N -29.980 -8.422  -16.830 5.970  2.038  -0.925 H12 F97 43 
F97 H13 H13 H 0 1 N N N -31.698 -8.269  -17.332 4.619  3.046  -1.496 H13 F97 44 
F97 H14 H14 H 0 1 N N N -32.050 -10.695 -16.809 3.143  1.054  -1.523 H14 F97 45 
F97 H15 H15 H 0 1 N N N -30.307 -10.882 -15.045 5.791  0.633  -2.983 H15 F97 46 
F97 H16 H16 H 0 1 N N N -30.031 -12.096 -16.340 4.237  -0.122 -3.413 H16 F97 47 
F97 H17 H17 H 0 1 N N N -29.026 -10.608 -16.273 4.440  1.641  -3.554 H17 F97 48 
F97 H18 H18 H 0 1 N N N -30.266 -12.013 -22.477 4.394  -3.845 1.753  H18 F97 49 
F97 H19 H19 H 0 1 N N N -28.897 -9.757  -21.034 6.723  -2.385 0.495  H19 F97 50 
F97 H20 H20 H 0 1 N N N -33.371 -14.767 -21.149 -0.059 -2.974 1.240  H20 F97 51 
F97 H21 H21 H 0 1 N N N -35.171 -18.757 -19.247 1.132  2.694  0.930  H21 F97 52 
F97 H22 H22 H 0 1 N N N -39.080 -19.078 -18.454 -2.296 4.593  1.028  H22 F97 53 
F97 H23 H23 H 0 1 N N N -37.774 -20.226 -18.906 -1.139 5.682  1.854  H23 F97 54 
F97 H24 H24 H 0 1 N N N -37.899 -18.428 -16.581 -1.023 5.477  -0.711 H24 F97 55 
F97 H26 H26 H 0 1 N N N -35.419 -19.778 -17.204 0.582  3.522  -1.191 H26 F97 56 
F97 H27 H27 H 0 1 N N N -35.682 -18.180 -16.427 -1.161 3.168  -0.980 H27 F97 57 
# 
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 
F97 C9  N8  DOUB Y N 1  
F97 C9  C10 SING Y N 2  
F97 N8  C7  SING Y N 3  
F97 C10 C11 SING Y N 4  
F97 C10 C5  DOUB Y N 5  
F97 C11 N12 DOUB Y N 6  
F97 N13 C7  SING N N 7  
F97 N13 C14 SING N N 8  
F97 C7  C6  DOUB Y N 9  
F97 C15 C14 DOUB Y N 10 
F97 C15 C16 SING Y N 11 
F97 C5  C6  SING Y N 12 
F97 C5  N4  SING Y N 13 
F97 C28 C27 SING N N 14 
F97 C28 C29 SING N N 15 
F97 C14 N19 SING Y N 16 
F97 N12 N4  SING Y N 17 
F97 C27 C16 SING N N 18 
F97 C27 C31 SING N N 19 
F97 C29 N30 SING N N 20 
F97 C16 N17 DOUB Y N 21 
F97 N4  C2  SING N N 22 
F97 N19 C18 DOUB Y N 23 
F97 N17 C18 SING Y N 24 
F97 C31 N30 SING N N 25 
F97 C18 N20 SING N N 26 
F97 C2  C1  SING N N 27 
F97 C2  C3  SING N N 28 
F97 N20 C24 SING N N 29 
F97 N20 C21 SING N N 30 
F97 C24 C23 SING N N 31 
F97 C21 C22 SING N N 32 
F97 C23 F26 SING N N 33 
F97 C23 F25 SING N N 34 
F97 C23 C22 SING N N 35 
F97 C6  H1  SING N N 36 
F97 C15 H2  SING N N 37 
F97 C21 H3  SING N N 38 
F97 C21 H4  SING N N 39 
F97 C22 H5  SING N N 40 
F97 C22 H6  SING N N 41 
F97 C24 H7  SING N N 42 
F97 C24 H8  SING N N 43 
F97 C28 H9  SING N N 44 
F97 C28 H10 SING N N 45 
F97 C1  H11 SING N N 46 
F97 C1  H12 SING N N 47 
F97 C1  H13 SING N N 48 
F97 C2  H14 SING N N 49 
F97 C3  H15 SING N N 50 
F97 C3  H16 SING N N 51 
F97 C3  H17 SING N N 52 
F97 C9  H18 SING N N 53 
F97 C11 H19 SING N N 54 
F97 N13 H20 SING N N 55 
F97 C27 H21 SING N N 56 
F97 C29 H22 SING N N 57 
F97 C29 H23 SING N N 58 
F97 N30 H24 SING N N 59 
F97 C31 H26 SING N N 60 
F97 C31 H27 SING N N 61 
# 
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 
F97 SMILES           ACDLabs              12.01 "c21cc(ncc1cnn2C(C)C)Nc4cc(nc(N3CCC(C3)(F)F)n4)C5CCNC5"                                                                                                                                    
F97 InChI            InChI                1.03  "InChI=1S/C21H26F2N8/c1-13(2)31-17-8-18(25-10-15(17)11-26-31)28-19-7-16(14-3-5-24-9-14)27-20(29-19)30-6-4-21(22,23)12-30/h7-8,10-11,13-14,24H,3-6,9,12H2,1-2H3,(H,25,27,28,29)/t14-/m1/s1" 
F97 InChIKey         InChI                1.03  JKPAJCPZQIJPPS-CQSZACIVSA-N                                                                                                                                                                
F97 SMILES_CANONICAL CACTVS               3.385 "CC(C)n1ncc2cnc(Nc3cc(nc(n3)N4CCC(F)(F)C4)[C@@H]5CCNC5)cc12"                                                                                                                               
F97 SMILES           CACTVS               3.385 "CC(C)n1ncc2cnc(Nc3cc(nc(n3)N4CCC(F)(F)C4)[CH]5CCNC5)cc12"                                                                                                                                 
F97 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(C)n1c2cc(ncc2cn1)Nc3cc(nc(n3)N4CCC(C4)(F)F)[C@@H]5CCNC5"                                                                                                                               
F97 SMILES           "OpenEye OEToolkits" 2.0.6 "CC(C)n1c2cc(ncc2cn1)Nc3cc(nc(n3)N4CCC(C4)(F)F)C5CCNC5"                                                                                                                                    
# 
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 
F97 "SYSTEMATIC NAME" ACDLabs              12.01 "N-{2-(3,3-difluoropyrrolidin-1-yl)-6-[(3R)-pyrrolidin-3-yl]pyrimidin-4-yl}-1-(propan-2-yl)-1H-pyrazolo[4,3-c]pyridin-6-amine"        
F97 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-[2-[3,3-bis(fluoranyl)pyrrolidin-1-yl]-6-[(3~{R})-pyrrolidin-3-yl]pyrimidin-4-yl]-1-propan-2-yl-pyrazolo[4,3-c]pyridin-6-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 
F97 "Create component" 2018-03-16 RCSB 
F97 "Initial release"  2018-12-19 RCSB 
# 
