data_A1ITA
# 
_chem_comp.id                                    A1ITA 
_chem_comp.name                                  "5-(methylamino)-6-(3-methylimidazo[4,5-c]pyridin-7-yl)-3-[(4-morpholin-4-ylphenyl)amino]pyrazine-2-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C23 H25 N9 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-10-29 
_chem_comp.pdbx_modified_date                    2025-02-14 
_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                        459.504 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1ITA 
_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        9H8E 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_chem_comp.pdbx_pcm                              ? 
# 
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 
A1ITA C1  C1  C 0 1 Y N N N N N 17.605 8.028  17.242 1.348  0.374  -0.556 C1  A1ITA 1  
A1ITA C2  C2  C 0 1 Y N N N N N 17.090 6.835  17.829 2.522  -0.409 -0.526 C2  A1ITA 2  
A1ITA C3  C3  C 0 1 Y N N N N N 18.843 6.817  19.297 1.250  -2.291 -0.171 C3  A1ITA 3  
A1ITA N6  N1  N 0 1 Y N N N N N 13.882 4.822  17.906 5.593  0.906  -2.142 N6  A1ITA 4  
A1ITA C7  C4  C 0 1 Y N N N N N 22.116 10.928 16.849 -3.545 0.621  -0.629 C7  A1ITA 5  
A1ITA C8  C5  C 0 1 Y N N N N N 23.328 11.170 17.487 -4.591 0.241  0.202  C8  A1ITA 6  
A1ITA C9  C6  C 0 1 Y N N N N N 23.579 10.530 18.697 -4.492 -0.921 0.956  C9  A1ITA 7  
A1ITA C10 C7  C 0 1 Y N N N N N 22.646 9.675  19.254 -3.353 -1.699 0.880  C10 A1ITA 8  
A1ITA C11 C8  C 0 1 N N N N N N 25.336 12.635 17.745 -6.344 1.218  -1.049 C11 A1ITA 9  
A1ITA C12 C9  C 0 1 N N N N N N 25.859 13.903 17.090 -7.565 2.133  -0.928 C12 A1ITA 10 
A1ITA C13 C10 C 0 1 N N N N N N 25.141 13.191 14.958 -7.938 1.369  1.312  C13 A1ITA 11 
A1ITA C14 C11 C 0 1 N N N N N N 24.631 11.880 15.507 -6.719 0.446  1.213  C14 A1ITA 12 
A1ITA C15 C12 C 0 1 N N N N N N 19.518 6.133  20.462 1.159  -3.747 0.043  C15 A1ITA 13 
A1ITA C16 C13 C 0 1 Y N N N N N 15.880 6.094  17.366 3.843  0.231  -0.709 C16 A1ITA 14 
A1ITA C19 C14 C 0 1 Y N N N N N 14.528 5.094  15.647 5.806  1.345  0.157  C19 A1ITA 15 
A1ITA C20 C15 C 0 1 Y N N N N N 15.656 5.836  15.995 4.553  0.748  0.395  C20 A1ITA 16 
A1ITA C21 C16 C 0 1 Y N N N N N 15.661 5.703  13.876 5.325  1.413  2.307  C21 A1ITA 17 
A1ITA C22 C17 C 0 1 N N N N N N 13.574 4.341  13.432 7.538  2.435  1.661  C22 A1ITA 18 
A1ITA O1  O1  O 0 1 N N N N N N 20.581 6.573  20.941 0.070  -4.286 0.094  O1  A1ITA 19 
A1ITA N5  N2  N 0 1 N N N N N N 18.902 5.054  20.945 2.281  -4.479 0.182  N5  A1ITA 20 
A1ITA N1  N3  N 0 1 Y N N N N N 17.723 6.230  18.844 2.440  -1.715 -0.335 N1  A1ITA 21 
A1ITA N7  N4  N 0 1 Y N N N N N 16.361 6.213  14.859 4.323  0.823  1.718  N7  A1ITA 22 
A1ITA N8  N5  N 0 1 Y N N N N N 14.553 5.022  14.271 6.268  1.756  1.390  N8  A1ITA 23 
A1ITA C18 C18 C 0 1 Y N N N N N 13.666 4.605  16.603 6.291  1.403  -1.140 C18 A1ITA 24 
A1ITA C17 C19 C 0 1 Y N N N N N 14.963 5.536  18.257 4.414  0.336  -1.972 C17 A1ITA 25 
A1ITA C4  C20 C 0 1 Y N N N N N 19.342 8.008  18.718 0.082  -1.510 -0.200 C4  A1ITA 26 
A1ITA N2  N6  N 0 1 Y N N N N N 18.723 8.614  17.693 0.165  -0.198 -0.392 N2  A1ITA 27 
A1ITA N   N7  N 0 1 N N N N N N 16.979 8.625  16.220 1.434  1.740  -0.750 N   A1ITA 28 
A1ITA C   C21 C 0 1 N N N N N N 17.061 10.053 15.981 0.213  2.539  -0.877 C   A1ITA 29 
A1ITA N3  N8  N 0 1 N N N N N N 20.494 8.557  19.211 -1.153 -2.108 -0.029 N3  A1ITA 30 
A1ITA C5  C22 C 0 1 Y N N N N N 21.438 9.435  18.612 -2.307 -1.319 0.049  C5  A1ITA 31 
A1ITA C6  C23 C 0 1 Y N N N N N 21.183 10.071 17.402 -2.406 -0.157 -0.705 C6  A1ITA 32 
A1ITA N4  N9  N 0 1 N N N N N N 24.273 12.041 16.919 -5.744 1.029  0.280  N4  A1ITA 33 
A1ITA O   O2  O 0 1 N N N N N N 26.249 13.668 15.724 -8.488 1.566  0.006  O   A1ITA 34 
A1ITA H1  H1  H 0 1 N N N N N N 21.901 11.416 15.910 -3.624 1.522  -1.219 H1  A1ITA 35 
A1ITA H2  H2  H 0 1 N N N N N N 24.515 10.703 19.208 -5.305 -1.217 1.602  H2  A1ITA 36 
A1ITA H3  H3  H 0 1 N N N N N N 22.858 9.190  20.195 -3.276 -2.602 1.466  H3  A1ITA 37 
A1ITA H4  H4  H 0 1 N N N N N N 24.931 12.879 18.738 -6.651 0.252  -1.450 H4  A1ITA 38 
A1ITA H5  H5  H 0 1 N N N N N N 26.160 11.914 17.851 -5.613 1.673  -1.717 H5  A1ITA 39 
A1ITA H6  H6  H 0 1 N N N N N N 26.732 14.263 17.654 -7.251 3.116  -0.577 H6  A1ITA 40 
A1ITA H7  H7  H 0 1 N N N N N N 25.069 14.668 17.110 -8.046 2.230  -1.901 H7  A1ITA 41 
A1ITA H8  H8  H 0 1 N N N N N N 25.460 13.045 13.915 -8.689 0.914  1.958  H8  A1ITA 42 
A1ITA H9  H9  H 0 1 N N N N N N 24.332 13.935 14.993 -7.635 2.330  1.727  H9  A1ITA 43 
A1ITA H10 H10 H 0 1 N N N N N N 23.743 11.566 14.938 -6.263 0.339  2.197  H10 A1ITA 44 
A1ITA H11 H11 H 0 1 N N N N N N 25.416 11.115 15.414 -7.032 -0.532 0.848  H11 A1ITA 45 
A1ITA H12 H12 H 0 1 N N N N N N 15.941 5.814  12.839 5.395  1.602  3.368  H12 A1ITA 46 
A1ITA H13 H13 H 0 1 N N N N N N 12.798 3.888  14.067 8.311  1.693  1.860  H13 A1ITA 47 
A1ITA H14 H14 H 0 1 N N N N N N 13.110 5.066  12.747 7.822  3.033  0.794  H14 A1ITA 48 
A1ITA H15 H15 H 0 1 N N N N N N 14.075 3.555  12.848 7.424  3.085  2.529  H15 A1ITA 49 
A1ITA H16 H16 H 0 1 N N N N N N 19.292 4.562  21.724 3.149  -4.049 0.142  H16 A1ITA 50 
A1ITA H17 H17 H 0 1 N N N N N N 18.050 4.736  20.529 2.221  -5.437 0.323  H17 A1ITA 51 
A1ITA H18 H18 H 0 1 N N N N N N 12.801 4.036  16.296 7.252  1.858  -1.332 H18 A1ITA 52 
A1ITA H19 H19 H 0 1 N N N N N N 15.136 5.691  19.312 3.884  -0.054 -2.828 H19 A1ITA 53 
A1ITA H20 H20 H 0 1 N N N N N N 16.007 8.418  16.331 2.303  2.169  -0.802 H20 A1ITA 54 
A1ITA H21 H21 H 0 1 N N N N N N 16.469 10.311 15.090 0.479  3.586  -1.024 H21 A1ITA 55 
A1ITA H22 H22 H 0 1 N N N N N N 16.665 10.594 16.853 -0.364 2.188  -1.732 H22 A1ITA 56 
A1ITA H23 H23 H 0 1 N N N N N N 18.111 10.338 15.818 -0.383 2.439  0.030  H23 A1ITA 57 
A1ITA H24 H24 H 0 1 N N N N N N 20.708 8.296  20.152 -1.220 -3.073 0.037  H24 A1ITA 58 
A1ITA H25 H25 H 0 1 N N N N N N 20.249 9.894  16.890 -1.593 0.139  -1.352 H25 A1ITA 59 
# 
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 
A1ITA C22 N8  SING N N 1  
A1ITA C21 N8  SING Y N 2  
A1ITA C21 N7  DOUB Y N 3  
A1ITA N8  C19 SING Y N 4  
A1ITA N7  C20 SING Y N 5  
A1ITA C13 C14 SING N N 6  
A1ITA C13 O   SING N N 7  
A1ITA C14 N4  SING N N 8  
A1ITA C19 C20 DOUB Y N 9  
A1ITA C19 C18 SING Y N 10 
A1ITA O   C12 SING N N 11 
A1ITA C   N   SING N N 12 
A1ITA C20 C16 SING Y N 13 
A1ITA N   C1  SING N N 14 
A1ITA C18 N6  DOUB Y N 15 
A1ITA C7  C6  DOUB Y N 16 
A1ITA C7  C8  SING Y N 17 
A1ITA N4  C8  SING N N 18 
A1ITA N4  C11 SING N N 19 
A1ITA C12 C11 SING N N 20 
A1ITA C1  N2  DOUB Y N 21 
A1ITA C1  C2  SING Y N 22 
A1ITA C16 C2  SING N N 23 
A1ITA C16 C17 DOUB Y N 24 
A1ITA C6  C5  SING Y N 25 
A1ITA C8  C9  DOUB Y N 26 
A1ITA N2  C4  SING Y N 27 
A1ITA C2  N1  DOUB Y N 28 
A1ITA N6  C17 SING Y N 29 
A1ITA C5  N3  SING N N 30 
A1ITA C5  C10 DOUB Y N 31 
A1ITA C9  C10 SING Y N 32 
A1ITA C4  N3  SING N N 33 
A1ITA C4  C3  DOUB Y N 34 
A1ITA N1  C3  SING Y N 35 
A1ITA C3  C15 SING N N 36 
A1ITA C15 O1  DOUB N N 37 
A1ITA C15 N5  SING N N 38 
A1ITA C7  H1  SING N N 39 
A1ITA C9  H2  SING N N 40 
A1ITA C10 H3  SING N N 41 
A1ITA C11 H4  SING N N 42 
A1ITA C11 H5  SING N N 43 
A1ITA C12 H6  SING N N 44 
A1ITA C12 H7  SING N N 45 
A1ITA C13 H8  SING N N 46 
A1ITA C13 H9  SING N N 47 
A1ITA C14 H10 SING N N 48 
A1ITA C14 H11 SING N N 49 
A1ITA C21 H12 SING N N 50 
A1ITA C22 H13 SING N N 51 
A1ITA C22 H14 SING N N 52 
A1ITA C22 H15 SING N N 53 
A1ITA N5  H16 SING N N 54 
A1ITA N5  H17 SING N N 55 
A1ITA C18 H18 SING N N 56 
A1ITA C17 H19 SING N N 57 
A1ITA N   H20 SING N N 58 
A1ITA C   H21 SING N N 59 
A1ITA C   H22 SING N N 60 
A1ITA C   H23 SING N N 61 
A1ITA N3  H24 SING N N 62 
A1ITA C6  H25 SING N N 63 
# 
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 
A1ITA InChI            InChI                1.06  "InChI=1S/C23H25N9O2/c1-25-22-19(16-11-26-12-17-18(16)27-13-31(17)2)29-20(21(24)33)23(30-22)28-14-3-5-15(6-4-14)32-7-9-34-10-8-32/h3-6,11-13H,7-10H2,1-2H3,(H2,24,33)(H2,25,28,30)" 
A1ITA InChIKey         InChI                1.06  LHHRWQSZVGBCHK-UHFFFAOYSA-N                                                                                                                                                         
A1ITA SMILES_CANONICAL CACTVS               3.385 "CNc1nc(Nc2ccc(cc2)N3CCOCC3)c(nc1c4cncc5n(C)cnc45)C(N)=O"                                                                                                                           
A1ITA SMILES           CACTVS               3.385 "CNc1nc(Nc2ccc(cc2)N3CCOCC3)c(nc1c4cncc5n(C)cnc45)C(N)=O"                                                                                                                           
A1ITA SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CNc1c(nc(c(n1)Nc2ccc(cc2)N3CCOCC3)C(=O)N)c4cncc5c4ncn5C"                                                                                                                           
A1ITA SMILES           "OpenEye OEToolkits" 2.0.7 "CNc1c(nc(c(n1)Nc2ccc(cc2)N3CCOCC3)C(=O)N)c4cncc5c4ncn5C"                                                                                                                           
# 
_pdbx_chem_comp_identifier.comp_id           A1ITA 
_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        "5-(methylamino)-6-(3-methylimidazo[4,5-c]pyridin-7-yl)-3-[(4-morpholin-4-ylphenyl)amino]pyrazine-2-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 
A1ITA "Create component" 2024-10-29 PDBE 
A1ITA "Initial release"  2025-02-19 RCSB 
# 
