data_A1H7O
# 
_chem_comp.id                                    A1H7O 
_chem_comp.name                                  "1-[2-[3-[(E)-2-(5-cyclopropyl-1,3-oxazol-2-yl)ethenyl]phenyl]-3-pyridin-4-yl-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                               "C27 H25 N5 O2" 
_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                    2024-10-11 
_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                        451.520 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1H7O 
_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        9EWT 
_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 
A1H7O C1  C1  C 0 1 N N N N N N -17.434 -2.548 17.275 -6.931 3.759  0.002  C1  A1H7O 1  
A1H7O C2  C2  C 0 1 N N N N N N -18.247 -2.593 16.009 -6.779 2.266  -0.143 C2  A1H7O 2  
A1H7O C3  C3  C 0 1 N N N N N N -19.157 -1.333 14.093 -4.284 2.390  0.183  C3  A1H7O 3  
A1H7O C7  C4  C 0 1 Y N N N N N -17.010 3.325  10.887 -0.059 -2.036 0.612  C7  A1H7O 4  
A1H7O C8  C5  C 0 1 Y N N N N N -17.076 4.238  9.848  1.205  -2.582 0.707  C8  A1H7O 5  
A1H7O C9  C6  C 0 1 Y N N N N N -18.295 4.547  9.271  2.322  -1.786 0.550  C9  A1H7O 6  
A1H7O C10 C7  C 0 1 Y N N N N N -19.467 3.962  9.741  2.179  -0.419 0.294  C10 A1H7O 7  
A1H7O C11 C8  C 0 1 N N N N N N -20.799 4.216  9.200  3.371  0.431  0.127  C11 A1H7O 8  
A1H7O C12 C9  C 0 1 N N N N N N -21.193 5.041  8.248  4.601  -0.110 0.221  C12 A1H7O 9  
A1H7O C13 C10 C 0 1 Y N N N N N -22.585 5.159  7.879  5.787  0.735  0.054  C13 A1H7O 10 
A1H7O C14 C11 C 0 1 Y N N N N N -24.283 5.902  6.786  7.856  1.392  -0.079 C14 A1H7O 11 
A1H7O C15 C12 C 0 1 Y N N N N N -24.663 4.966  7.668  7.050  2.453  -0.275 C15 A1H7O 12 
A1H7O C16 C13 C 0 1 N N N N N N -24.916 6.778  5.760  9.363  1.402  -0.085 C16 A1H7O 13 
A1H7O C19 C14 C 0 1 Y N N N N N -19.387 3.061  10.803 0.903  0.139  0.197  C19 A1H7O 14 
A1H7O C20 C15 C 0 1 Y N N N N N -17.920 0.622  14.374 -3.748 0.130  0.002  C20 A1H7O 15 
A1H7O C21 C16 C 0 1 N N N N N N -17.735 -0.173 15.632 -5.238 0.273  -0.170 C21 A1H7O 16 
A1H7O C22 C17 C 0 1 Y N N N N N -16.751 2.850  14.256 -2.847 -2.171 -0.139 C22 A1H7O 17 
A1H7O C24 C18 C 0 1 Y N N N N N -16.289 5.136  14.704 -3.586 -4.316 0.615  C24 A1H7O 18 
A1H7O O   O1  O 0 1 N N N N N N -18.814 -3.622 15.668 -7.755 1.574  -0.342 O   A1H7O 19 
A1H7O C   C19 C 0 1 N N N N N N -18.104 -3.324 18.401 -8.406 4.137  -0.141 C   A1H7O 20 
A1H7O N   N1  N 0 1 N N N N N N -18.371 -1.443 15.311 -5.559 1.701  -0.053 N   A1H7O 21 
A1H7O C4  C20 C 0 1 Y N N N N N -18.734 -0.058 13.512 -3.199 1.341  0.204  C4  A1H7O 22 
A1H7O N3  N2  N 0 1 Y N N N N N -17.594 1.815  13.720 -2.728 -0.788 0.029  N3  A1H7O 23 
A1H7O C26 C21 C 0 1 Y N N N N N -15.545 2.541  14.857 -2.327 -2.801 -1.268 C26 A1H7O 24 
A1H7O C25 C22 C 0 1 Y N N N N N -14.774 3.569  15.364 -2.466 -4.168 -1.396 C25 A1H7O 25 
A1H7O N4  N3  N 0 1 Y N N N N N -15.118 4.858  15.287 -3.080 -4.876 -0.468 N4  A1H7O 26 
A1H7O C23 C23 C 0 1 Y N N N N N -17.134 4.175  14.191 -3.484 -2.955 0.821  C23 A1H7O 27 
A1H7O C5  C24 C 0 1 Y N N N N N -18.197 1.757  12.476 -1.574 -0.090 0.250  C5  A1H7O 28 
A1H7O N1  N4  N 0 1 Y N N N N N -18.912 0.653  12.354 -1.875 1.184  0.352  N1  A1H7O 29 
A1H7O C6  C25 C 0 1 Y N N N N N -18.176 2.788  11.422 -0.218 -0.671 0.357  C6  A1H7O 30 
A1H7O N2  N5  N 0 1 Y N N N N N -23.576 4.509  8.367  5.782  2.029  -0.188 N2  A1H7O 31 
A1H7O O1  O2  O 0 1 Y N N N N N -22.918 6.050  6.906  7.065  0.320  0.129  O1  A1H7O 32 
A1H7O C18 C26 C 0 1 N N N N N N -26.418 6.840  5.730  10.070 0.518  -1.114 C18 A1H7O 33 
A1H7O C17 C27 C 0 1 N N N N N N -25.699 6.131  4.651  10.079 0.127  0.366  C17 A1H7O 34 
A1H7O H1  H1  H 0 1 N N N N N N -16.444 -2.987 17.079 -6.570 4.067  0.983  H1  A1H7O 35 
A1H7O H2  H2  H 0 1 N N N N N N -17.315 -1.499 17.586 -6.351 4.260  -0.772 H2  A1H7O 36 
A1H7O H3  H3  H 0 1 N N N N N N -20.233 -1.321 14.322 -4.095 3.102  -0.620 H3  A1H7O 37 
A1H7O H4  H4  H 0 1 N N N N N N -18.937 -2.166 13.409 -4.317 2.910  1.140  H4  A1H7O 38 
A1H7O H5  H5  H 0 1 N N N N N N -16.050 3.029  11.283 -0.928 -2.666 0.732  H5  A1H7O 39 
A1H7O H6  H6  H 0 1 N N N N N N -16.174 4.710  9.487  1.321  -3.638 0.905  H6  A1H7O 40 
A1H7O H7  H7  H 0 1 N N N N N N -18.337 5.247  8.450  3.308  -2.220 0.626  H7  A1H7O 41 
A1H7O H8  H8  H 0 1 N N N N N N -21.590 3.635  9.652  3.258  1.486  -0.070 H8  A1H7O 42 
A1H7O H9  H9  H 0 1 N N N N N N -20.458 5.642  7.733  4.713  -1.166 0.418  H9  A1H7O 43 
A1H7O H10 H10 H 0 1 N N N N N N -25.677 4.622  7.807  7.369  3.466  -0.468 H10 A1H7O 44 
A1H7O H11 H11 H 0 1 N N N N N N -24.383 7.706  5.506  9.828  2.356  0.164  H11 A1H7O 45 
A1H7O H12 H12 H 0 1 N N N N N N -20.283 2.568  11.149 0.786  1.194  -0.000 H12 A1H7O 46 
A1H7O H13 H13 H 0 1 N N N N N N -16.668 -0.311 15.859 -5.535 -0.094 -1.152 H13 A1H7O 47 
A1H7O H14 H14 H 0 1 N N N N N N -18.231 0.314  16.484 -5.756 -0.289 0.607  H14 A1H7O 48 
A1H7O H15 H15 H 0 1 N N N N N N -16.589 6.171  14.631 -4.082 -4.931 1.351  H15 A1H7O 49 
A1H7O H16 H16 H 0 1 N N N N N N -17.482 -3.268 19.306 -8.516 5.217  -0.036 H16 A1H7O 50 
A1H7O H17 H17 H 0 1 N N N N N N -19.093 -2.889 18.608 -8.767 3.829  -1.122 H17 A1H7O 51 
A1H7O H18 H18 H 0 1 N N N N N N -18.222 -4.376 18.102 -8.987 3.636  0.634  H18 A1H7O 52 
A1H7O H19 H19 H 0 1 N N N N N N -15.212 1.516  14.929 -1.824 -2.227 -2.032 H19 A1H7O 53 
A1H7O H20 H20 H 0 1 N N N N N N -13.842 3.317  15.849 -2.066 -4.665 -2.268 H20 A1H7O 54 
A1H7O H21 H21 H 0 1 N N N N N N -18.078 4.453  13.746 -3.899 -2.503 1.709  H21 A1H7O 55 
A1H7O H22 H22 H 0 1 N N N N N N -26.923 7.794  5.518  9.446  -0.071 -1.786 H22 A1H7O 56 
A1H7O H23 H23 H 0 1 N N N N N N -27.005 6.269  6.465  11.001 0.890  -1.542 H23 A1H7O 57 
A1H7O H24 H24 H 0 1 N N N N N N -25.752 5.034  4.585  11.016 0.243  0.912  H24 A1H7O 58 
A1H7O H25 H25 H 0 1 N N N N N N -25.671 6.558  3.638  9.461  -0.718 0.668  H25 A1H7O 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 
A1H7O C17 C18 SING N N 1  
A1H7O C17 C16 SING N N 2  
A1H7O C18 C16 SING N N 3  
A1H7O C16 C14 SING N N 4  
A1H7O C14 O1  SING Y N 5  
A1H7O C14 C15 DOUB Y N 6  
A1H7O O1  C13 SING Y N 7  
A1H7O C15 N2  SING Y N 8  
A1H7O C13 C12 SING N N 9  
A1H7O C13 N2  DOUB Y N 10 
A1H7O C12 C11 DOUB N E 11 
A1H7O C11 C10 SING N N 12 
A1H7O C9  C10 DOUB Y N 13 
A1H7O C9  C8  SING Y N 14 
A1H7O C10 C19 SING Y N 15 
A1H7O C8  C7  DOUB Y N 16 
A1H7O C19 C6  DOUB Y N 17 
A1H7O C7  C6  SING Y N 18 
A1H7O C6  C5  SING N N 19 
A1H7O N1  C5  DOUB Y N 20 
A1H7O N1  C4  SING Y N 21 
A1H7O C5  N3  SING Y N 22 
A1H7O C4  C3  SING N N 23 
A1H7O C4  C20 DOUB Y N 24 
A1H7O N3  C22 SING N N 25 
A1H7O N3  C20 SING Y N 26 
A1H7O C3  N   SING N N 27 
A1H7O C23 C22 DOUB Y N 28 
A1H7O C23 C24 SING Y N 29 
A1H7O C22 C26 SING Y N 30 
A1H7O C20 C21 SING N N 31 
A1H7O C24 N4  DOUB Y N 32 
A1H7O C26 C25 DOUB Y N 33 
A1H7O N4  C25 SING Y N 34 
A1H7O N   C21 SING N N 35 
A1H7O N   C2  SING N N 36 
A1H7O O   C2  DOUB N N 37 
A1H7O C2  C1  SING N N 38 
A1H7O C1  C   SING N N 39 
A1H7O C1  H1  SING N N 40 
A1H7O C1  H2  SING N N 41 
A1H7O C3  H3  SING N N 42 
A1H7O C3  H4  SING N N 43 
A1H7O C7  H5  SING N N 44 
A1H7O C8  H6  SING N N 45 
A1H7O C9  H7  SING N N 46 
A1H7O C11 H8  SING N N 47 
A1H7O C12 H9  SING N N 48 
A1H7O C15 H10 SING N N 49 
A1H7O C16 H11 SING N N 50 
A1H7O C19 H12 SING N N 51 
A1H7O C21 H13 SING N N 52 
A1H7O C21 H14 SING N N 53 
A1H7O C24 H15 SING N N 54 
A1H7O C   H16 SING N N 55 
A1H7O C   H17 SING N N 56 
A1H7O C   H18 SING N N 57 
A1H7O C26 H19 SING N N 58 
A1H7O C25 H20 SING N N 59 
A1H7O C23 H21 SING N N 60 
A1H7O C18 H22 SING N N 61 
A1H7O C18 H23 SING N N 62 
A1H7O C17 H24 SING N N 63 
A1H7O C17 H25 SING N N 64 
# 
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 
A1H7O InChI            InChI                1.06  "InChI=1S/C27H25N5O2/c1-2-26(33)31-16-22-23(17-31)32(21-10-12-28-13-11-21)27(30-22)20-5-3-4-18(14-20)6-9-25-29-15-24(34-25)19-7-8-19/h3-6,9-15,19H,2,7-8,16-17H2,1H3/b9-6+" 
A1H7O InChIKey         InChI                1.06  DWPDTMOTWBPAEZ-RMKNXTFCSA-N                                                                                                                                                 
A1H7O SMILES_CANONICAL CACTVS               3.385 "CCC(=O)N1Cc2nc(n(c2C1)c3ccncc3)c4cccc(/C=C/c5oc(cn5)C6CC6)c4"                                                                                                              
A1H7O SMILES           CACTVS               3.385 "CCC(=O)N1Cc2nc(n(c2C1)c3ccncc3)c4cccc(C=Cc5oc(cn5)C6CC6)c4"                                                                                                                
A1H7O SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCC(=O)N1Cc2c(n(c(n2)c3cccc(c3)/C=C/c4ncc(o4)C5CC5)c6ccncc6)C1"                                                                                                            
A1H7O SMILES           "OpenEye OEToolkits" 2.0.7 "CCC(=O)N1Cc2c(n(c(n2)c3cccc(c3)C=Cc4ncc(o4)C5CC5)c6ccncc6)C1"                                                                                                              
# 
_pdbx_chem_comp_identifier.comp_id           A1H7O 
_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-[2-[3-[(~{E})-2-(5-cyclopropyl-1,3-oxazol-2-yl)ethenyl]phenyl]-3-pyridin-4-yl-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 
A1H7O "Create component" 2024-04-04 PDBE 
A1H7O "Modify PCM"       2024-09-27 PDBE 
A1H7O "Initial release"  2024-10-16 RCSB 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            A1H7O 
_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      ? 
# 
