data_A1IG6
# 
_chem_comp.id                                    A1IG6 
_chem_comp.name                                  "~{N}-[5-[[3-cyano-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-4-fluoranyl-2-[(3~{S})-3-(methylamino)piperidin-1-yl]phenyl]propanamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C25 H30 F N9 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "7-[(1R,5S,6s)-6-amino-3-azabicyclo[3.1.0]hex-3-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxylic acid" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-07-03 
_chem_comp.pdbx_modified_date                    2024-09-06 
_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                        491.564 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IG6 
_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        9FYF 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
# 
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.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
_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 
A1IG6 C10 C1  C 0 1 Y N N N N N 43.265 -5.120 34.385 -2.909 -1.098 -0.775 C10 A1IG6 1  
A1IG6 C12 C2  C 0 1 N N N N N N 43.506 -4.424 36.794 -1.568 -3.128 -1.493 C12 A1IG6 2  
A1IG6 N13 N1  N 0 1 N N N N N N 43.955 -3.765 37.620 -0.603 -3.712 -1.632 N13 A1IG6 3  
A1IG6 C14 C3  C 0 1 Y N N N N N 41.770 -5.999 35.771 -4.081 -2.822 -1.655 C14 A1IG6 4  
A1IG6 C19 C4  C 0 1 N N N N N N 41.515 -6.983 30.259 -6.453 2.046  0.170  C19 A1IG6 5  
A1IG6 C20 C5  C 0 1 N N N N N N 42.225 -8.118 29.615 -7.773 2.600  -0.371 C20 A1IG6 6  
A1IG6 C21 C6  C 0 1 N N N N N N 40.740 -8.052 29.579 -7.695 2.071  1.064  C21 A1IG6 7  
A1IG6 C22 C7  C 0 1 Y N N N N N 43.409 -5.477 31.720 -3.748 1.306  0.166  C22 A1IG6 8  
A1IG6 C23 C8  C 0 1 Y N N N N N 47.213 -2.778 31.172 0.853  2.522  0.357  C23 A1IG6 9  
A1IG6 C25 C9  C 0 1 Y N N N N N 48.131 -1.768 31.364 2.198  2.212  0.278  C25 A1IG6 10 
A1IG6 C26 C10 C 0 1 Y N N N N N 48.216 -1.160 32.621 2.617  0.897  0.417  C26 A1IG6 11 
A1IG6 O1  O1  O 0 1 N N N N N N 46.862 -0.796 37.124 0.275  -1.974 1.919  O1  A1IG6 12 
A1IG6 C2  C11 C 0 1 N N N N N N 47.322 -1.396 36.149 1.350  -2.318 1.473  C2  A1IG6 13 
A1IG6 N3  N2  N 0 1 N N N N N N 47.284 -0.912 34.883 2.102  -1.443 0.777  N3  A1IG6 14 
A1IG6 C4  C12 C 0 1 Y N N N N N 47.351 -1.586 33.646 1.681  -0.112 0.636  C4  A1IG6 15 
A1IG6 C5  C13 C 0 1 Y N N N N N 46.444 -2.615 33.410 0.332  0.200  0.716  C5  A1IG6 16 
A1IG6 C6  C14 C 0 1 Y N N N N N 46.356 -3.223 32.160 -0.083 1.517  0.576  C6  A1IG6 17 
A1IG6 N7  N3  N 0 1 N N N N N N 45.414 -4.196 31.776 -1.446 1.834  0.656  N7  A1IG6 18 
A1IG6 C8  C15 C 0 1 Y N N N N N 44.331 -4.696 32.446 -2.392 0.950  0.169  C8  A1IG6 19 
A1IG6 N9  N4  N 0 1 Y N N N N N 44.270 -4.508 33.753 -2.015 -0.233 -0.297 N9  A1IG6 20 
A1IG6 C11 C16 C 0 1 Y N N N N N 42.903 -5.171 35.726 -2.783 -2.391 -1.318 C11 A1IG6 21 
A1IG6 N15 N5  N 0 1 Y N N N N N 41.410 -6.451 34.579 -4.930 -1.882 -1.339 N15 A1IG6 22 
A1IG6 N16 N6  N 0 1 Y N N N N N 42.337 -5.903 33.724 -4.242 -0.793 -0.793 N16 A1IG6 23 
A1IG6 C17 C17 C 0 1 Y N N N N N 42.379 -6.107 32.367 -4.669 0.421  -0.319 C17 A1IG6 24 
A1IG6 N18 N7  N 0 1 N N N N N N 41.488 -6.902 31.727 -6.008 0.745  -0.334 N18 A1IG6 25 
A1IG6 F24 F1  F 0 1 N N N N N N 47.097 -3.360 29.954 0.447  3.805  0.227  F24 A1IG6 26 
A1IG6 N27 N8  N 0 1 N N N N N N 49.235 -0.184 32.895 3.980  0.582  0.335  N27 A1IG6 27 
A1IG6 C28 C18 C 0 1 N N N N N N 50.208 -0.316 33.984 4.532  0.969  -0.969 C28 A1IG6 28 
A1IG6 C29 C19 C 0 1 N N S N N N 50.335 0.986  34.770 5.979  0.482  -1.077 C29 A1IG6 29 
A1IG6 N30 N9  N 0 1 N N N N N N 51.324 0.815  35.977 6.538  0.887  -2.373 N30 A1IG6 30 
A1IG6 C31 C20 C 0 1 N N N N N N 52.475 1.727  36.244 7.633  -0.006 -2.777 C31 A1IG6 31 
A1IG6 C32 C21 C 0 1 N N N N N N 50.641 2.152  33.847 6.807  1.102  0.053  C32 A1IG6 32 
A1IG6 C33 C22 C 0 1 N N N N N N 49.571 2.266  32.762 6.182  0.724  1.399  C33 A1IG6 33 
A1IG6 C34 C23 C 0 1 N N N N N N 49.438 0.961  31.998 4.730  1.204  1.435  C34 A1IG6 34 
A1IG6 C35 C24 C 0 1 N N N N N N 47.918 -2.776 36.257 1.843  -3.724 1.697  C35 A1IG6 35 
A1IG6 C36 C25 C 0 1 N N N N N N 46.969 -3.794 36.782 0.868  -4.466 2.614  C36 A1IG6 36 
A1IG6 H1  H1  H 0 1 N N N N N N 41.246 -6.242 36.683 -4.333 -3.775 -2.096 H1  A1IG6 37 
A1IG6 H2  H2  H 0 1 N N N N N N 41.571 -6.023 29.725 -5.660 2.761  0.390  H2  A1IG6 38 
A1IG6 H3  H3  H 0 1 N N N N N N 42.727 -8.876 30.235 -7.848 3.679  -0.506 H3  A1IG6 39 
A1IG6 H4  H4  H 0 1 N N N N N N 42.805 -7.953 28.695 -8.310 1.996  -1.102 H4  A1IG6 40 
A1IG6 H5  H5  H 0 1 N N N N N N 40.222 -7.838 28.633 -8.181 1.119  1.276  H5  A1IG6 41 
A1IG6 H6  H6  H 0 1 N N N N N N 40.143 -8.761 30.172 -7.719 2.802  1.872  H6  A1IG6 42 
A1IG6 H7  H7  H 0 1 N N N N N N 43.515 -5.579 30.650 -4.061 2.268  0.545  H7  A1IG6 43 
A1IG6 H8  H8  H 0 1 N N N N N N 48.775 -1.451 30.557 2.923  2.994  0.108  H8  A1IG6 44 
A1IG6 H9  H9  H 0 1 N N N N N N 47.194 0.082  34.816 2.935  -1.733 0.374  H9  A1IG6 45 
A1IG6 H10 H10 H 0 1 N N N N N N 45.798 -2.947 34.209 -0.395 -0.580 0.886  H10 A1IG6 46 
A1IG6 H11 H11 H 0 1 N N N N N N 45.560 -4.585 30.866 -1.726 2.674  1.053  H11 A1IG6 47 
A1IG6 H12 H12 H 0 1 N N N N N N 40.576 -6.583 31.984 -6.657 0.111  -0.679 H12 A1IG6 48 
A1IG6 H13 H13 H 0 1 N N N N N N 49.879 -1.115 34.664 3.937  0.518  -1.763 H13 A1IG6 49 
A1IG6 H14 H14 H 0 1 N N N N N N 51.189 -0.576 33.559 4.506  2.054  -1.067 H14 A1IG6 50 
A1IG6 H15 H15 H 0 1 N N N N N N 49.347 1.184  35.211 6.004  -0.605 -0.993 H15 A1IG6 51 
A1IG6 H16 H16 H 0 1 N N N N N N 50.756 0.846  36.800 5.820  0.922  -3.082 H16 A1IG6 52 
A1IG6 H18 H18 H 0 1 N N N N N N 53.009 1.391  37.145 8.425  0.029  -2.029 H18 A1IG6 53 
A1IG6 H19 H19 H 0 1 N N N N N N 53.161 1.712  35.385 7.257  -1.026 -2.862 H19 A1IG6 54 
A1IG6 H20 H20 H 0 1 N N N N N N 52.103 2.751  36.399 8.028  0.317  -3.740 H20 A1IG6 55 
A1IG6 H21 H21 H 0 1 N N N N N N 51.621 1.993  33.374 7.828  0.724  0.006  H21 A1IG6 56 
A1IG6 H22 H22 H 0 1 N N N N N N 50.664 3.082  34.433 6.815  2.186  -0.054 H22 A1IG6 57 
A1IG6 H23 H23 H 0 1 N N N N N N 49.851 3.067  32.062 6.211  -0.359 1.522  H23 A1IG6 58 
A1IG6 H24 H24 H 0 1 N N N N N N 48.606 2.509  33.231 6.742  1.197  2.205  H24 A1IG6 59 
A1IG6 H25 H25 H 0 1 N N N N N N 48.578 1.035  31.316 4.703  2.288  1.325  H25 A1IG6 60 
A1IG6 H26 H26 H 0 1 N N N N N N 50.356 0.796  31.414 4.278  0.924  2.386  H26 A1IG6 61 
A1IG6 H27 H27 H 0 1 N N N N N N 48.248 -3.092 35.256 1.909  -4.243 0.741  H27 A1IG6 62 
A1IG6 H28 H28 H 0 1 N N N N N N 48.786 -2.728 36.932 2.828  -3.694 2.163  H28 A1IG6 63 
A1IG6 H29 H29 H 0 1 N N N N N N 47.471 -4.772 36.833 1.269  -5.453 2.848  H29 A1IG6 64 
A1IG6 H30 H30 H 0 1 N N N N N N 46.636 -3.500 37.788 0.734  -3.901 3.536  H30 A1IG6 65 
A1IG6 H31 H31 H 0 1 N N N N N N 46.099 -3.863 36.113 -0.093 -4.574 2.111  H31 A1IG6 66 
# 
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 
A1IG6 C21 C20 SING N N 1  
A1IG6 C21 C19 SING N N 2  
A1IG6 C20 C19 SING N N 3  
A1IG6 F24 C23 SING N N 4  
A1IG6 C19 N18 SING N N 5  
A1IG6 C23 C25 DOUB Y N 6  
A1IG6 C23 C6  SING Y N 7  
A1IG6 C25 C26 SING Y N 8  
A1IG6 C22 C17 DOUB Y N 9  
A1IG6 C22 C8  SING Y N 10 
A1IG6 N18 C17 SING N N 11 
A1IG6 N7  C6  SING N N 12 
A1IG6 N7  C8  SING N N 13 
A1IG6 C34 C33 SING N N 14 
A1IG6 C34 N27 SING N N 15 
A1IG6 C6  C5  DOUB Y N 16 
A1IG6 C17 N16 SING Y N 17 
A1IG6 C8  N9  DOUB Y N 18 
A1IG6 C26 N27 SING N N 19 
A1IG6 C26 C4  DOUB Y N 20 
A1IG6 C33 C32 SING N N 21 
A1IG6 N27 C28 SING N N 22 
A1IG6 C5  C4  SING Y N 23 
A1IG6 C4  N3  SING N N 24 
A1IG6 N16 C10 SING Y N 25 
A1IG6 N16 N15 SING Y N 26 
A1IG6 N9  C10 SING Y N 27 
A1IG6 C32 C29 SING N N 28 
A1IG6 C28 C29 SING N N 29 
A1IG6 C10 C11 DOUB Y N 30 
A1IG6 N15 C14 DOUB Y N 31 
A1IG6 C29 N30 SING N N 32 
A1IG6 N3  C2  SING N N 33 
A1IG6 C11 C14 SING Y N 34 
A1IG6 C11 C12 SING N N 35 
A1IG6 N30 C31 SING N N 36 
A1IG6 C2  C35 SING N N 37 
A1IG6 C2  O1  DOUB N N 38 
A1IG6 C35 C36 SING N N 39 
A1IG6 C12 N13 TRIP N N 40 
A1IG6 C14 H1  SING N N 41 
A1IG6 C19 H2  SING N N 42 
A1IG6 C20 H3  SING N N 43 
A1IG6 C20 H4  SING N N 44 
A1IG6 C21 H5  SING N N 45 
A1IG6 C21 H6  SING N N 46 
A1IG6 C22 H7  SING N N 47 
A1IG6 C25 H8  SING N N 48 
A1IG6 N3  H9  SING N N 49 
A1IG6 C5  H10 SING N N 50 
A1IG6 N7  H11 SING N N 51 
A1IG6 N18 H12 SING N N 52 
A1IG6 C28 H13 SING N N 53 
A1IG6 C28 H14 SING N N 54 
A1IG6 C29 H15 SING N N 55 
A1IG6 N30 H16 SING N N 56 
A1IG6 C31 H18 SING N N 57 
A1IG6 C31 H19 SING N N 58 
A1IG6 C31 H20 SING N N 59 
A1IG6 C32 H21 SING N N 60 
A1IG6 C32 H22 SING N N 61 
A1IG6 C33 H23 SING N N 62 
A1IG6 C33 H24 SING N N 63 
A1IG6 C34 H25 SING N N 64 
A1IG6 C34 H26 SING N N 65 
A1IG6 C35 H27 SING N N 66 
A1IG6 C35 H28 SING N N 67 
A1IG6 C36 H29 SING N N 68 
A1IG6 C36 H30 SING N N 69 
A1IG6 C36 H31 SING N N 70 
# 
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 
A1IG6 InChI            InChI                1.06  "InChI=1S/C25H30FN9O/c1-3-24(36)32-20-10-19(18(26)9-21(20)34-8-4-5-17(14-34)28-2)31-22-11-23(30-16-6-7-16)35-25(33-22)15(12-27)13-29-35/h9-11,13,16-17,28,30H,3-8,14H2,1-2H3,(H,31,33)(H,32,36)/t17-/m0/s1" 
A1IG6 InChIKey         InChI                1.06  OGORXCIJCPHAET-KRWDZBQOSA-N                                                                                                                                                                                 
A1IG6 SMILES_CANONICAL CACTVS               3.385 "CCC(=O)Nc1cc(Nc2cc(NC3CC3)n4ncc(C#N)c4n2)c(F)cc1N5CCC[C@@H](C5)NC"                                                                                                                                         
A1IG6 SMILES           CACTVS               3.385 "CCC(=O)Nc1cc(Nc2cc(NC3CC3)n4ncc(C#N)c4n2)c(F)cc1N5CCC[CH](C5)NC"                                                                                                                                           
A1IG6 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCC(=O)Nc1cc(c(cc1N2CCC[C@@H](C2)NC)F)Nc3cc(n4c(n3)c(cn4)C#N)NC5CC5"                                                                                                                                       
A1IG6 SMILES           "OpenEye OEToolkits" 2.0.7 "CCC(=O)Nc1cc(c(cc1N2CCCC(C2)NC)F)Nc3cc(n4c(n3)c(cn4)C#N)NC5CC5"                                                                                                                                            
# 
_pdbx_chem_comp_identifier.comp_id           A1IG6 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        "~{N}-[5-[[3-cyano-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-4-fluoranyl-2-[(3~{S})-3-(methylamino)piperidin-1-yl]phenyl]propanamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1IG6 "Create component" 2024-07-03 PDBE 
A1IG6 "Initial release"  2024-09-11 RCSB 
# 
