data_A1H7N
# 
_chem_comp.id                                    A1H7N 
_chem_comp.name                                  "1-[3-pyridin-4-yl-2-[3-(2-pyrimidin-2-ylethynyl)phenyl]-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]propan-1-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C25 H20 N6 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-04-04 
_chem_comp.pdbx_modified_date                    2024-11-01 
_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                        420.466 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1H7N 
_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        9EWS 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_chem_comp.pdbx_pcm                              Y 
# 
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 
A1H7N C1  C1  C 0 1 N N N N N N -25.777 -10.184 4.577  -5.698 4.109  0.061  C1  A1H7N 1  
A1H7N C2  C2  C 0 1 N N N N N N -27.036 -9.374  4.392  -5.706 2.609  -0.082 C2  A1H7N 2  
A1H7N C3  C3  C 0 1 N N N N N N -28.093 -11.422 3.457  -3.206 2.472  0.197  C3  A1H7N 3  
A1H7N C7  C4  C 0 1 Y N N N N N -31.867 -11.957 -1.107 0.540  -2.380 0.491  C7  A1H7N 4  
A1H7N C8  C5  C 0 1 Y N N N N N -32.705 -12.550 -2.037 1.743  -3.055 0.563  C8  A1H7N 5  
A1H7N C9  C6  C 0 1 Y N N N N N -33.483 -13.638 -1.680 2.935  -2.369 0.451  C9  A1H7N 6  
A1H7N C10 C7  C 0 1 Y N N N N N -33.423 -14.140 -0.384 2.932  -0.983 0.263  C10 A1H7N 7  
A1H7N C11 C8  C 0 1 Y N N N N N -32.580 -13.543 0.552  1.720  -0.296 0.189  C11 A1H7N 8  
A1H7N C12 C9  C 0 1 N N N N N N -34.225 -15.270 -0.005 4.169  -0.271 0.147  C12 A1H7N 9  
A1H7N C13 C10 C 0 1 N N N N N N -34.870 -16.207 0.367  5.183  0.313  0.052  C13 A1H7N 10 
A1H7N C14 C11 C 0 1 Y N N N N N -35.644 -17.308 0.827  6.420  1.024  -0.063 C14 A1H7N 11 
A1H7N C15 C12 C 0 1 Y N N N N N -37.419 -18.052 1.983  7.522  3.027  -0.352 C15 A1H7N 12 
A1H7N C16 C13 C 0 1 Y N N N N N -37.090 -19.355 1.680  8.734  2.356  -0.280 C16 A1H7N 13 
A1H7N C19 C14 C 0 1 N N N N N N -29.392 -9.425  3.596  -4.382 0.466  -0.131 C19 A1H7N 14 
A1H7N C20 C15 C 0 1 Y N N N N N -32.124 -9.619  1.501  -2.259 -2.214 -0.137 C20 A1H7N 15 
A1H7N C21 C16 C 0 1 Y N N N N N -33.451 -9.987  1.621  -1.777 -2.911 -1.243 C21 A1H7N 16 
A1H7N C22 C17 C 0 1 Y N N N N N -34.425 -9.040  1.373  -2.062 -4.256 -1.365 C22 A1H7N 17 
A1H7N C24 C18 C 0 1 Y N N N N N -31.826 -8.319  1.138  -3.008 -2.912 0.808  C24 A1H7N 18 
A1H7N O   O1  O 0 1 N N N N N N -27.089 -8.196  4.709  -6.752 2.022  -0.260 O   A1H7N 19 
A1H7N C   C19 C 0 1 N N N N N N -25.260 -10.133 5.997  -7.128 4.640  -0.056 C   A1H7N 20 
A1H7N N   N1  N 0 1 N N N N N N -28.090 -10.022 3.858  -4.549 1.920  -0.012 N   A1H7N 21 
A1H7N C18 C20 C 0 1 Y N N N N N -30.013 -10.379 2.626  -2.912 0.169  0.013  C18 A1H7N 22 
A1H7N C4  C21 C 0 1 Y N N N N N -29.264 -11.521 2.551  -2.236 1.316  0.201  C4  A1H7N 23 
A1H7N N4  N2  N 0 1 Y N N N N N -31.073 -10.571 1.749  -1.993 -0.850 0.023  N4  A1H7N 24 
A1H7N C23 C22 C 0 1 Y N N N N N -32.868 -7.440  0.910  -3.243 -4.258 0.616  C23 A1H7N 25 
A1H7N N5  N3  N 0 1 Y N N N N N -34.158 -7.777  1.021  -2.780 -4.880 -0.451 N5  A1H7N 26 
A1H7N C5  C23 C 0 1 Y N N N N N -30.910 -11.822 1.187  -0.768 -0.277 0.221  C5  A1H7N 27 
A1H7N N1  N4  N 0 1 Y N N N N N -29.824 -12.411 1.659  -0.933 1.022  0.325  N1  A1H7N 28 
A1H7N C6  C24 C 0 1 Y N N N N N -31.798 -12.448 0.192  0.522  -0.997 0.303  C6  A1H7N 29 
A1H7N N3  N5  N 0 1 Y N N N N N -35.211 -18.515 0.459  7.565  0.352  0.005  N3  A1H7N 30 
A1H7N C17 C25 C 0 1 Y N N N N N -35.964 -19.529 0.906  8.723  0.980  -0.099 C17 A1H7N 31 
A1H7N N2  N6  N 0 1 Y N N N N N -36.709 -16.995 1.568  6.398  2.341  -0.241 N2  A1H7N 32 
A1H7N H1  H1  H 0 1 N N N N N N -25.990 -11.231 4.316  -5.289 4.380  1.034  H1  A1H7N 33 
A1H7N H2  H2  H 0 1 N N N N N N -25.001 -9.789  3.905  -5.083 4.546  -0.726 H2  A1H7N 34 
A1H7N H3  H3  H 0 1 N N N N N N -28.214 -12.081 4.330  -2.958 3.160  -0.611 H3  A1H7N 35 
A1H7N H4  H4  H 0 1 N N N N N N -27.164 -11.681 2.928  -3.165 2.994  1.153  H4  A1H7N 36 
A1H7N H5  H5  H 0 1 N N N N N N -31.264 -11.108 -1.393 -0.389 -2.925 0.575  H5  A1H7N 37 
A1H7N H6  H6  H 0 1 N N N N N N -32.752 -12.162 -3.044 1.751  -4.126 0.708  H6  A1H7N 38 
A1H7N H7  H7  H 0 1 N N N N N N -34.136 -14.097 -2.407 3.872  -2.903 0.509  H7  A1H7N 39 
A1H7N H8  H8  H 0 1 N N N N N N -32.533 -13.931 1.559  1.711  0.774  0.044  H8  A1H7N 40 
A1H7N H9  H9  H 0 1 N N N N N N -38.296 -17.873 2.587  7.498  4.097  -0.493 H9  A1H7N 41 
A1H7N H10 H10 H 0 1 N N N N N N -37.680 -20.190 2.028  9.667  2.893  -0.364 H10 A1H7N 42 
A1H7N H11 H11 H 0 1 N N N N N N -29.285 -8.424  3.152  -4.940 -0.036 0.659  H11 A1H7N 43 
A1H7N H12 H12 H 0 1 N N N N N N -29.988 -9.356  4.518  -4.736 0.131  -1.106 H12 A1H7N 44 
A1H7N H13 H13 H 0 1 N N N N N N -33.720 -10.994 1.903  -1.190 -2.405 -1.996 H13 A1H7N 45 
A1H7N H14 H14 H 0 1 N N N N N N -35.459 -9.335  1.468  -1.692 -4.804 -2.219 H14 A1H7N 46 
A1H7N H15 H15 H 0 1 N N N N N N -30.800 -7.997  1.035  -3.398 -2.407 1.679  H15 A1H7N 47 
A1H7N H16 H16 H 0 1 N N N N N N -24.345 -10.738 6.076  -7.123 5.725  0.047  H16 A1H7N 48 
A1H7N H17 H17 H 0 1 N N N N N N -25.036 -9.091  6.268  -7.538 4.370  -1.030 H17 A1H7N 49 
A1H7N H18 H18 H 0 1 N N N N N N -26.024 -10.533 6.680  -7.743 4.203  0.731  H18 A1H7N 50 
A1H7N H19 H19 H 0 1 N N N N N N -32.628 -6.426  0.627  -3.827 -4.806 1.341  H19 A1H7N 51 
A1H7N H20 H20 H 0 1 N N N N N N -35.673 -20.536 0.646  9.650  0.429  -0.043 H20 A1H7N 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 
A1H7N C8  C9  DOUB Y N 1  
A1H7N C8  C7  SING Y N 2  
A1H7N C9  C10 SING Y N 3  
A1H7N C7  C6  DOUB Y N 4  
A1H7N C10 C12 SING N N 5  
A1H7N C10 C11 DOUB Y N 6  
A1H7N C12 C13 TRIP N N 7  
A1H7N C6  C11 SING Y N 8  
A1H7N C6  C5  SING N N 9  
A1H7N C13 C14 SING N N 10 
A1H7N N3  C14 DOUB Y N 11 
A1H7N N3  C17 SING Y N 12 
A1H7N C14 N2  SING Y N 13 
A1H7N C17 C16 DOUB Y N 14 
A1H7N C23 N5  DOUB Y N 15 
A1H7N C23 C24 SING Y N 16 
A1H7N N5  C22 SING Y N 17 
A1H7N C24 C20 DOUB Y N 18 
A1H7N C5  N1  DOUB Y N 19 
A1H7N C5  N4  SING Y N 20 
A1H7N C22 C21 DOUB Y N 21 
A1H7N C20 C21 SING Y N 22 
A1H7N C20 N4  SING N N 23 
A1H7N N2  C15 DOUB Y N 24 
A1H7N N1  C4  SING Y N 25 
A1H7N C16 C15 SING Y N 26 
A1H7N N4  C18 SING Y N 27 
A1H7N C4  C18 DOUB Y N 28 
A1H7N C4  C3  SING N N 29 
A1H7N C18 C19 SING N N 30 
A1H7N C3  N   SING N N 31 
A1H7N C19 N   SING N N 32 
A1H7N N   C2  SING N N 33 
A1H7N C2  C1  SING N N 34 
A1H7N C2  O   DOUB N N 35 
A1H7N C1  C   SING N N 36 
A1H7N C1  H1  SING N N 37 
A1H7N C1  H2  SING N N 38 
A1H7N C3  H3  SING N N 39 
A1H7N C3  H4  SING N N 40 
A1H7N C7  H5  SING N N 41 
A1H7N C8  H6  SING N N 42 
A1H7N C9  H7  SING N N 43 
A1H7N C11 H8  SING N N 44 
A1H7N C15 H9  SING N N 45 
A1H7N C16 H10 SING N N 46 
A1H7N C19 H11 SING N N 47 
A1H7N C19 H12 SING N N 48 
A1H7N C21 H13 SING N N 49 
A1H7N C22 H14 SING N N 50 
A1H7N C24 H15 SING N N 51 
A1H7N C   H16 SING N N 52 
A1H7N C   H17 SING N N 53 
A1H7N C   H18 SING N N 54 
A1H7N C23 H19 SING N N 55 
A1H7N C17 H20 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 
A1H7N InChI            InChI                1.06  "InChI=1S/C25H20N6O/c1-2-24(32)30-16-21-22(17-30)31(20-9-13-26-14-10-20)25(29-21)19-6-3-5-18(15-19)7-8-23-27-11-4-12-28-23/h3-6,9-15H,2,16-17H2,1H3" 
A1H7N InChIKey         InChI                1.06  LFOYLHMWBDCPST-UHFFFAOYSA-N                                                                                                                          
A1H7N SMILES_CANONICAL CACTVS               3.385 "CCC(=O)N1Cc2nc(n(c3ccncc3)c2C1)c4cccc(c4)C#Cc5ncccn5"                                                                                               
A1H7N SMILES           CACTVS               3.385 "CCC(=O)N1Cc2nc(n(c3ccncc3)c2C1)c4cccc(c4)C#Cc5ncccn5"                                                                                               
A1H7N SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCC(=O)N1Cc2c(n(c(n2)c3cccc(c3)C#Cc4ncccn4)c5ccncc5)C1"                                                                                             
A1H7N SMILES           "OpenEye OEToolkits" 2.0.7 "CCC(=O)N1Cc2c(n(c(n2)c3cccc(c3)C#Cc4ncccn4)c5ccncc5)C1"                                                                                             
# 
_pdbx_chem_comp_identifier.comp_id           A1H7N 
_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        "1-[3-pyridin-4-yl-2-[3-(2-pyrimidin-2-ylethynyl)phenyl]-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]propan-1-one" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1H7N "Create component" 2024-04-04 PDBE 
A1H7N "Modify PCM"       2024-09-27 PDBE 
A1H7N "Initial release"  2024-11-06 RCSB 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            A1H7N 
_pdbx_chem_comp_pcm.modified_residue_id                CYS 
_pdbx_chem_comp_pcm.type                               None 
_pdbx_chem_comp_pcm.category                           "Covalent chemical modification" 
_pdbx_chem_comp_pcm.position                           "Amino-acid side chain" 
_pdbx_chem_comp_pcm.polypeptide_position               "Any position" 
_pdbx_chem_comp_pcm.comp_id_linking_atom               C 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom   SG 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession     ? 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession      ? 
# 
