data_A1D6I
# 
_chem_comp.id                                    A1D6I 
_chem_comp.name                                  Vactosertib 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C22 H18 F N7" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-03-01 
_chem_comp.pdbx_modified_date                    2024-11-11 
_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                        399.424 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1D6I 
_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        8YHF 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBC 
_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 
A1D6I C1  C1  C 0 1 N N N N N N 10.371 11.522 5.387  5.226  -2.366 -0.359 C1  A1D6I 1  
A1D6I C2  C2  C 0 1 Y N N N N N 8.930  11.329 5.005  3.791  -2.781 -0.155 C2  A1D6I 2  
A1D6I C3  C3  C 0 1 Y N N N N N 6.950  10.185 5.423  1.549  -2.223 -0.164 C3  A1D6I 3  
A1D6I C4  C4  C 0 1 Y N N N N N 6.298  10.830 4.373  1.190  -3.520 0.211  C4  A1D6I 4  
A1D6I C5  C5  C 0 1 Y N N N N N 7.014  11.724 3.612  2.183  -4.461 0.410  C5  A1D6I 5  
A1D6I C6  C6  C 0 1 Y N N N N N 8.342  11.978 3.929  3.505  -4.081 0.222  C6  A1D6I 6  
A1D6I C7  C7  C 0 1 Y N N N N N 6.230  9.235  6.266  0.503  -1.206 -0.380 C7  A1D6I 7  
A1D6I C8  C8  C 0 1 Y N N N N N 5.261  8.303  5.971  0.640  0.165  -0.263 C8  A1D6I 8  
A1D6I C9  C9  C 0 1 Y N N N N N 5.505  8.300  8.133  -1.413 -0.228 -0.827 C9  A1D6I 9  
A1D6I C12 C10 C 0 1 Y N N N N N 2.885  9.512  9.425  -5.650 0.415  -1.311 C12 A1D6I 10 
A1D6I C13 C11 C 0 1 Y N N N N N 1.686  10.208 9.421  -7.014 0.620  -1.397 C13 A1D6I 11 
A1D6I C16 C12 C 0 1 Y N N N N N 1.759  7.668  10.416 -5.810 0.405  1.088  C16 A1D6I 12 
A1D6I C17 C13 C 0 1 Y N N N N N 4.765  7.802  4.673  1.876  0.895  0.105  C17 A1D6I 13 
A1D6I C18 C14 C 0 1 Y N N N N N 3.443  7.376  4.512  2.415  1.804  -0.758 C18 A1D6I 14 
A1D6I C19 C15 C 0 1 Y N N N N N 3.909  6.811  2.217  4.167  2.259  0.768  C19 A1D6I 15 
A1D6I C20 C16 C 0 1 Y N N N N N 1.997  6.103  1.650  5.317  3.753  -0.307 C20 A1D6I 16 
A1D6I C22 C17 C 0 1 Y N N N N N 5.650  7.732  3.577  2.494  0.656  1.353  C22 A1D6I 17 
A1D6I N1  N1  N 0 1 Y N N N N N 8.236  10.442 5.735  2.828  -1.901 -0.334 N1  A1D6I 18 
A1D6I N2  N2  N 0 1 Y N N N N N 4.836  7.703  7.157  -0.555 0.714  -0.545 N2  A1D6I 19 
A1D6I N3  N3  N 0 1 Y N N N N N 6.327  9.237  7.641  -0.807 -1.431 -0.744 N3  A1D6I 20 
A1D6I C10 C18 C 0 1 N N N N N N 5.386  8.009  9.595  -2.857 -0.006 -1.197 C10 A1D6I 21 
A1D6I N4  N4  N 0 1 N N N N N N 4.094  7.474  9.944  -3.663 0.098  0.022  N4  A1D6I 22 
A1D6I C11 C19 C 0 1 Y N N N N N 2.942  8.203  9.916  -5.043 0.306  -0.068 C11 A1D6I 23 
A1D6I C14 C20 C 0 1 Y N N N N N 0.542  9.628  9.910  -7.774 0.724  -0.247 C14 A1D6I 24 
A1D6I C15 C21 C 0 1 Y N N N N N 0.577  8.352  10.427 -7.172 0.621  0.994  C15 A1D6I 25 
A1D6I F1  F1  F 0 1 N N N N N N 1.814  6.418  10.938 -5.223 0.300  2.300  F1  A1D6I 26 
A1D6I N5  N5  N 0 1 Y N N N N N 3.067  6.905  3.276  3.548  2.477  -0.430 N5  A1D6I 27 
A1D6I N6  N6  N 0 1 Y N N N N N 3.242  6.279  1.195  5.237  3.046  0.812  N6  A1D6I 28 
A1D6I N7  N7  N 0 1 Y N N N N N 1.832  6.458  2.916  4.314  3.444  -1.096 N7  A1D6I 29 
A1D6I C21 C22 C 0 1 Y N N N N N 5.238  7.230  2.366  3.627  1.332  1.680  C21 A1D6I 30 
A1D6I H2  H1  H 0 1 N N N N N N 10.615 10.871 6.239  5.634  -1.996 0.581  H2  A1D6I 31 
A1D6I H3  H2  H 0 1 N N N N N N 11.014 11.265 4.533  5.808  -3.223 -0.697 H3  A1D6I 32 
A1D6I H1  H3  H 0 1 N N N N N N 10.538 12.572 5.669  5.272  -1.577 -1.110 H1  A1D6I 33 
A1D6I H4  H4  H 0 1 N N N N N N 5.257  10.633 4.163  0.151  -3.783 0.345  H4  A1D6I 34 
A1D6I H5  H5  H 0 1 N N N N N N 6.548  12.224 2.776  1.936  -5.471 0.701  H5  A1D6I 35 
A1D6I H6  H6  H 0 1 N N N N N N 8.915  12.678 3.340  4.304  -4.793 0.369  H6  A1D6I 36 
A1D6I H11 H7  H 0 1 N N N N N N 3.780  9.983  9.047  -5.058 0.334  -2.211 H11 A1D6I 37 
A1D6I H12 H8  H 0 1 N N N N N N 1.652  11.214 9.030  -7.488 0.701  -2.365 H12 A1D6I 38 
A1D6I H15 H9  H 0 1 N N N N N N 2.740  7.416  5.331  1.938  1.988  -1.710 H15 A1D6I 39 
A1D6I H16 H10 H 0 1 N N N N N N 1.198  5.707  1.041  6.089  4.472  -0.535 H16 A1D6I 40 
A1D6I H18 H11 H 0 1 N N N N N N 6.667  8.078  3.691  2.069  -0.058 2.042  H18 A1D6I 41 
A1D6I H7  H13 H 0 1 N N N N N N 6.914  9.839  8.182  -1.218 -2.294 -0.908 H7  A1D6I 42 
A1D6I H9  H14 H 0 1 N N N N N N 6.159  7.277  9.874  -2.947 0.915  -1.772 H9  A1D6I 43 
A1D6I H8  H15 H 0 1 N N N N N N 5.545  8.942  10.155 -3.211 -0.845 -1.796 H8  A1D6I 44 
A1D6I H10 H16 H 0 1 N N N N N N 3.943  6.702  9.327  -3.240 0.023  0.891  H10 A1D6I 45 
A1D6I H13 H17 H 0 1 N N N N N N -0.389 10.175 9.889  -8.839 0.885  -0.318 H13 A1D6I 46 
A1D6I H14 H18 H 0 1 N N N N N N -0.315 7.900  10.834 -7.768 0.703  1.891  H14 A1D6I 47 
A1D6I H17 H19 H 0 1 N N N N N N 5.930  7.159  1.540  4.112  1.155  2.628  H17 A1D6I 48 
# 
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 
A1D6I C1  C2  SING N N 1  
A1D6I C2  N1  DOUB Y N 2  
A1D6I C2  C6  SING Y N 3  
A1D6I N1  C3  SING Y N 4  
A1D6I C3  C4  DOUB Y N 5  
A1D6I C3  C7  SING N N 6  
A1D6I C4  C5  SING Y N 7  
A1D6I C5  C6  DOUB Y N 8  
A1D6I C7  C8  DOUB Y N 9  
A1D6I C7  N3  SING Y N 10 
A1D6I C8  N2  SING Y N 11 
A1D6I C8  C17 SING N N 12 
A1D6I N2  C9  DOUB Y N 13 
A1D6I C9  N3  SING Y N 14 
A1D6I C9  C10 SING N N 15 
A1D6I C10 N4  SING N N 16 
A1D6I N4  C11 SING N N 17 
A1D6I C11 C12 DOUB Y N 18 
A1D6I C11 C16 SING Y N 19 
A1D6I C12 C13 SING Y N 20 
A1D6I C13 C14 DOUB Y N 21 
A1D6I C14 C15 SING Y N 22 
A1D6I C15 C16 DOUB Y N 23 
A1D6I C16 F1  SING N N 24 
A1D6I C17 C18 DOUB Y N 25 
A1D6I C17 C22 SING Y N 26 
A1D6I C18 N5  SING Y N 27 
A1D6I N5  C19 SING Y N 28 
A1D6I N5  N7  SING Y N 29 
A1D6I C19 N6  DOUB Y N 30 
A1D6I C19 C21 SING Y N 31 
A1D6I N6  C20 SING Y N 32 
A1D6I C20 N7  DOUB Y N 33 
A1D6I C21 C22 DOUB Y N 34 
A1D6I C1  H2  SING N N 35 
A1D6I C1  H3  SING N N 36 
A1D6I C1  H1  SING N N 37 
A1D6I C4  H4  SING N N 38 
A1D6I C5  H5  SING N N 39 
A1D6I C6  H6  SING N N 40 
A1D6I C12 H11 SING N N 41 
A1D6I C13 H12 SING N N 42 
A1D6I C18 H15 SING N N 43 
A1D6I C20 H16 SING N N 44 
A1D6I C22 H18 SING N N 45 
A1D6I N3  H7  SING N N 46 
A1D6I C10 H9  SING N N 47 
A1D6I C10 H8  SING N N 48 
A1D6I N4  H10 SING N N 49 
A1D6I C14 H13 SING N N 50 
A1D6I C15 H14 SING N N 51 
A1D6I C21 H17 SING N N 52 
# 
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 
A1D6I InChI            InChI                1.06  "InChI=1S/C22H18FN7/c1-14-5-4-8-18(27-14)22-21(15-9-10-20-25-13-26-30(20)12-15)28-19(29-22)11-24-17-7-3-2-6-16(17)23/h2-10,12-13,24H,11H2,1H3,(H,28,29)" 
A1D6I InChIKey         InChI                1.06  FJCDSQATIJKQKA-UHFFFAOYSA-N                                                                                                                              
A1D6I SMILES_CANONICAL CACTVS               3.385 "Cc1cccc(n1)c2[nH]c(CNc3ccccc3F)nc2c4ccc5ncnn5c4"                                                                                                        
A1D6I SMILES           CACTVS               3.385 "Cc1cccc(n1)c2[nH]c(CNc3ccccc3F)nc2c4ccc5ncnn5c4"                                                                                                        
A1D6I SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1cccc(n1)c2c(nc([nH]2)CNc3ccccc3F)c4ccc5ncnn5c4"                                                                                                      
A1D6I SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1cccc(n1)c2c(nc([nH]2)CNc3ccccc3F)c4ccc5ncnn5c4"                                                                                                      
# 
_pdbx_chem_comp_identifier.comp_id           A1D6I 
_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        "2-fluoranyl-~{N}-[[5-(6-methylpyridin-2-yl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1~{H}-imidazol-2-yl]methyl]aniline" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1D6I "Create component" 2024-03-01 PDBC 
A1D6I "Initial release"  2024-03-13 RCSB 
A1D6I "Modify name"      2024-11-11 PDBC 
# 
