data_IFI
# 
_chem_comp.id                                    IFI 
_chem_comp.name                                  "4-(azetidine-1-carbonyl)-1-methyl-N-[(4S)-2-(morpholin-4-yl)[1,2,4]triazolo[1,5-a]pyridin-7-yl]-1H-pyrazole-5-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C19 H22 N8 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-01-25 
_chem_comp.pdbx_modified_date                    2022-10-07 
_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                        410.430 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     IFI 
_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        5SEH 
_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 
IFI C13 C1  C 0 1 N N N 94.124 -3.755  13.859 6.039  3.222  -0.253 C13 IFI 1  
IFI C15 C2  C 0 1 N N N 92.145 -3.843  14.756 7.052  1.444  -0.750 C15 IFI 2  
IFI C16 C3  C 0 1 Y N N 93.899 -9.931  12.486 -0.145 -0.531 0.060  C16 IFI 3  
IFI C17 C4  C 0 1 Y N N 95.308 -9.920  12.155 -0.441 -0.538 1.437  C17 IFI 4  
IFI C18 C5  C 0 1 Y N N 95.830 -10.690 11.150 -1.701 -0.299 1.861  C18 IFI 5  
IFI C19 C6  C 0 1 Y N N 92.994 -10.699 11.762 -1.155 -0.278 -0.847 C19 IFI 6  
IFI C20 C7  C 0 1 Y N N 93.539 -11.478 10.686 -2.453 -0.034 -0.372 C20 IFI 7  
IFI C23 C8  C 0 1 Y N N 94.032 -12.716 8.988  -4.566 0.386  -0.082 C23 IFI 8  
IFI C26 C9  C 0 1 N N N 95.150 -13.880 7.207  -6.693 0.774  0.864  C26 IFI 9  
IFI C27 C10 C 0 1 N N N 94.871 -15.118 6.328  -8.134 1.151  0.508  C27 IFI 10 
IFI N1  N1  N 0 1 Y N N 91.139 -8.485  16.235 3.948  -2.511 -0.213 N1  IFI 11 
IFI C2  C11 C 0 1 Y N N 91.959 -8.180  15.140 3.511  -1.252 0.054  C2  IFI 12 
IFI C3  C12 C 0 1 Y N N 92.481 -6.895  15.391 4.582  -0.391 -0.184 C3  IFI 13 
IFI C4  C13 C 0 1 Y N N 91.881 -6.496  16.607 5.666  -1.182 -0.600 C4  IFI 14 
IFI N5  N2  N 0 1 Y N N 91.099 -7.481  17.090 5.286  -2.432 -0.615 N5  IFI 15 
IFI C6  C14 C 0 1 N N N 90.409 -9.732  16.402 3.157  -3.738 -0.093 C6  IFI 16 
IFI C7  C15 C 0 1 N N N 92.160 -9.139  14.014 2.162  -0.869 0.507  C7  IFI 17 
IFI C8  C16 C 0 1 N N N 93.446 -6.075  14.637 4.577  1.078  -0.029 C8  IFI 18 
IFI N9  N3  N 0 1 N N N 93.431 -9.149  13.535 1.154  -0.772 -0.383 N9  IFI 19 
IFI O10 O1  O 0 1 N N N 91.267 -9.864  13.551 1.958  -0.641 1.684  O10 IFI 20 
IFI O11 O2  O 0 1 N N N 94.346 -6.590  13.954 3.568  1.647  0.340  O11 IFI 21 
IFI N12 N4  N 0 1 N N N 93.349 -4.702  14.681 5.691  1.788  -0.296 N12 IFI 22 
IFI C14 C17 C 0 1 N N N 92.904 -2.762  13.920 7.496  2.755  -0.075 C14 IFI 23 
IFI N21 N5  N 0 1 Y N N 94.967 -11.471 10.430 -2.699 -0.050 0.972  N21 IFI 24 
IFI N22 N6  N 0 1 Y N N 95.269 -12.252 9.391  -4.066 0.224  1.125  N22 IFI 25 
IFI N24 N7  N 0 1 Y N N 92.932 -12.270 9.753  -3.602 0.235  -0.986 N24 IFI 26 
IFI N25 N8  N 0 1 N N N 93.914 -13.586 7.921  -5.899 0.675  -0.369 N25 IFI 27 
IFI O28 O3  O 0 1 N N N 93.704 -14.987 5.510  -8.664 0.182  -0.400 O28 IFI 28 
IFI C29 C18 C 0 1 N N N 92.502 -14.714 6.230  -7.915 0.059  -1.612 C29 IFI 29 
IFI C30 C19 C 0 1 N N N 92.685 -13.500 7.153  -6.472 -0.328 -1.278 C30 IFI 30 
IFI H1  H1  H 0 1 N N N 95.040 -3.380  14.340 5.858  3.746  -1.191 H1  IFI 31 
IFI H2  H2  H 0 1 N N N 94.363 -4.120  12.849 5.637  3.747  0.613  H2  IFI 32 
IFI H3  H3  H 0 1 N N N 91.258 -4.261  14.258 7.459  0.549  -0.279 H3  IFI 33 
IFI H4  H4  H 0 1 N N N 91.878 -3.524  15.774 7.168  1.445  -1.834 H4  IFI 34 
IFI H5  H5  H 0 1 N N N 95.971 -9.282  12.721 0.341  -0.736 2.156  H5  IFI 35 
IFI H6  H6  H 0 1 N N N 96.888 -10.681 10.933 -1.918 -0.307 2.919  H6  IFI 36 
IFI H7  H7  H 0 1 N N N 91.940 -10.709 11.996 -0.949 -0.267 -1.907 H7  IFI 37 
IFI H8  H8  H 0 1 N N N 95.437 -13.025 6.577  -6.266 1.541  1.512  H8  IFI 38 
IFI H9  H9  H 0 1 N N N 95.958 -14.097 7.921  -6.685 -0.185 1.382  H9  IFI 39 
IFI H10 H10 H 0 1 N N N 95.739 -15.282 5.672  -8.740 1.170  1.414  H10 IFI 40 
IFI H11 H11 H 0 1 N N N 94.739 -15.989 6.986  -8.148 2.135  0.040  H11 IFI 41 
IFI H12 H12 H 0 1 N N N 92.029 -5.537  17.082 6.648  -0.818 -0.864 H12 IFI 42 
IFI H13 H13 H 0 1 N N N 89.832 -9.697  17.338 2.728  -3.990 -1.063 H13 IFI 43 
IFI H14 H14 H 0 1 N N N 89.723 -9.871  15.554 3.798  -4.552 0.243  H14 IFI 44 
IFI H15 H15 H 0 1 N N N 91.120 -10.571 16.440 2.355  -3.585 0.630  H15 IFI 45 
IFI H16 H16 H 0 1 N N N 94.089 -8.539  13.977 1.334  -0.869 -1.331 H16 IFI 46 
IFI H17 H17 H 0 1 N N N 93.104 -1.824  14.458 8.215  3.328  -0.660 H17 IFI 47 
IFI H18 H18 H 0 1 N N N 92.449 -2.535  12.944 7.793  2.634  0.966  H18 IFI 48 
IFI H19 H19 H 0 1 N N N 91.693 -14.505 5.515  -8.362 -0.711 -2.240 H19 IFI 49 
IFI H20 H20 H 0 1 N N N 92.237 -15.592 6.837  -7.922 1.012  -2.143 H20 IFI 50 
IFI H21 H21 H 0 1 N N N 91.834 -13.450 7.848  -5.884 -0.367 -2.194 H21 IFI 51 
IFI H22 H22 H 0 1 N N N 92.712 -12.587 6.540  -6.460 -1.306 -0.795 H22 IFI 52 
# 
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 
IFI N1  C2  SING Y N 1  
IFI N1  N5  SING Y N 2  
IFI N1  C6  SING N N 3  
IFI C2  C3  DOUB Y N 4  
IFI C2  C7  SING N N 5  
IFI C3  C4  SING Y N 6  
IFI C3  C8  SING N N 7  
IFI C4  N5  DOUB Y N 8  
IFI C7  N9  SING N N 9  
IFI C7  O10 DOUB N N 10 
IFI C8  O11 DOUB N N 11 
IFI C8  N12 SING N N 12 
IFI N9  C16 SING N N 13 
IFI N12 C13 SING N N 14 
IFI N12 C15 SING N N 15 
IFI C13 C14 SING N N 16 
IFI C14 C15 SING N N 17 
IFI C16 C17 SING Y N 18 
IFI C16 C19 DOUB Y N 19 
IFI C17 C18 DOUB Y N 20 
IFI C18 N21 SING Y N 21 
IFI C19 C20 SING Y N 22 
IFI C20 N21 SING Y N 23 
IFI C20 N24 DOUB Y N 24 
IFI N21 N22 SING Y N 25 
IFI N22 C23 DOUB Y N 26 
IFI C23 N24 SING Y N 27 
IFI C23 N25 SING N N 28 
IFI N25 C26 SING N N 29 
IFI N25 C30 SING N N 30 
IFI C26 C27 SING N N 31 
IFI C27 O28 SING N N 32 
IFI O28 C29 SING N N 33 
IFI C29 C30 SING N N 34 
IFI C13 H1  SING N N 35 
IFI C13 H2  SING N N 36 
IFI C15 H3  SING N N 37 
IFI C15 H4  SING N N 38 
IFI C17 H5  SING N N 39 
IFI C18 H6  SING N N 40 
IFI C19 H7  SING N N 41 
IFI C26 H8  SING N N 42 
IFI C26 H9  SING N N 43 
IFI C27 H10 SING N N 44 
IFI C27 H11 SING N N 45 
IFI C4  H12 SING N N 46 
IFI C6  H13 SING N N 47 
IFI C6  H14 SING N N 48 
IFI C6  H15 SING N N 49 
IFI N9  H16 SING N N 50 
IFI C14 H17 SING N N 51 
IFI C14 H18 SING N N 52 
IFI C29 H19 SING N N 53 
IFI C29 H20 SING N N 54 
IFI C30 H21 SING N N 55 
IFI C30 H22 SING N N 56 
# 
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 
IFI SMILES           ACDLabs              12.01 "O=C(N1CCC1)c1cnn(C)c1C(=O)Nc1cc2nc(nn2cc1)N1CCOCC1"                                                                                                          
IFI InChI            InChI                1.03  "InChI=1S/C19H22N8O3/c1-24-16(14(12-20-24)18(29)25-4-2-5-25)17(28)21-13-3-6-27-15(11-13)22-19(23-27)26-7-9-30-10-8-26/h3,6,11-12H,2,4-5,7-10H2,1H3,(H,21,28)" 
IFI InChIKey         InChI                1.03  XCQNFTGVTQAWMZ-UHFFFAOYSA-N                                                                                                                                   
IFI SMILES_CANONICAL CACTVS               3.385 "Cn1ncc(C(=O)N2CCC2)c1C(=O)Nc3ccn4nc(nc4c3)N5CCOCC5"                                                                                                          
IFI SMILES           CACTVS               3.385 "Cn1ncc(C(=O)N2CCC2)c1C(=O)Nc3ccn4nc(nc4c3)N5CCOCC5"                                                                                                          
IFI SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cn1c(c(cn1)C(=O)N2CCC2)C(=O)Nc3ccn4c(c3)nc(n4)N5CCOCC5"                                                                                                      
IFI SMILES           "OpenEye OEToolkits" 2.0.7 "Cn1c(c(cn1)C(=O)N2CCC2)C(=O)Nc3ccn4c(c3)nc(n4)N5CCOCC5"                                                                                                      
# 
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 
IFI "SYSTEMATIC NAME" ACDLabs              12.01 "4-(azetidine-1-carbonyl)-1-methyl-N-[(4S)-2-(morpholin-4-yl)[1,2,4]triazolo[1,5-a]pyridin-7-yl]-1H-pyrazole-5-carboxamide" 
IFI "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "4-(azetidin-1-ylcarbonyl)-2-methyl-~{N}-(2-morpholin-4-yl-[1,2,4]triazolo[1,5-a]pyridin-7-yl)pyrazole-3-carboxamide"       
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
IFI "Create component" 2022-01-25 RCSB 
IFI "Initial release"  2022-10-12 RCSB 
# 
