data_A1H7Y
# 
_chem_comp.id                                    A1H7Y 
_chem_comp.name                                  "4-methyl-3-[1-methyl-5-(3-oxidanylidene-4~{H}-1,4-benzoxazin-7-yl)imidazol-4-yl]-~{N}-phenyl-benzamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C26 H22 N4 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-04-09 
_chem_comp.pdbx_modified_date                    2024-05-24 
_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                        438.478 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1H7Y 
_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        9EXX 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
# 
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 
A1H7Y C1  C1  C 0 1 Y N N N N N -134.477 -6.172  156.567 0.414  -3.651 -1.027 C1  A1H7Y 1  
A1H7Y C2  C2  C 0 1 Y N N N N N -135.286 -6.905  157.433 -0.860 -3.744 -1.551 C2  A1H7Y 2  
A1H7Y C3  C3  C 0 1 Y N N N N N -135.952 -8.044  157.022 -1.834 -2.839 -1.178 C3  A1H7Y 3  
A1H7Y C7  C4  C 0 1 Y N N N N N -133.534 -5.924  154.250 2.094  -2.541 0.443  C7  A1H7Y 4  
A1H7Y C8  C5  C 0 1 Y N N N N N -131.745 -5.215  153.285 3.963  -3.095 1.385  C8  A1H7Y 5  
A1H7Y C9  C6  C 0 1 N N N N N N -132.657 -3.956  151.310 5.207  -0.905 1.361  C9  A1H7Y 6  
A1H7Y C10 C7  C 0 1 Y N N N N N -133.943 -5.223  153.143 2.879  -1.403 0.487  C10 A1H7Y 7  
A1H7Y C11 C8  C 0 1 Y N N N N N -135.298 -4.946  152.637 2.523  -0.060 -0.010 C11 A1H7Y 8  
A1H7Y C12 C9  C 0 1 Y N N N N N -135.775 -5.584  151.492 2.096  0.106  -1.330 C12 A1H7Y 9  
A1H7Y C13 C10 C 0 1 Y N N N N N -137.044 -5.321  151.013 1.762  1.362  -1.795 C13 A1H7Y 10 
A1H7Y C14 C11 C 0 1 Y N N N N N -137.853 -4.412  151.688 1.850  2.460  -0.952 C14 A1H7Y 11 
A1H7Y C15 C12 C 0 1 N N N N N N -139.945 -3.227  151.875 1.902  4.817  -0.695 C15 A1H7Y 12 
A1H7Y C16 C13 C 0 1 N N N N N N -139.208 -2.256  152.766 2.716  4.627  0.559  C16 A1H7Y 13 
A1H7Y C19 C14 C 0 1 N N N N N N -136.544 -9.715  155.227 -2.579 -0.854 0.129  C19 A1H7Y 14 
A1H7Y C20 C15 C 0 1 Y N N N N N -136.424 -11.521 153.515 -4.833 -0.097 0.062  C20 A1H7Y 15 
A1H7Y C21 C16 C 0 1 Y N N N N N -135.673 -12.031 152.464 -6.138 -0.560 0.167  C21 A1H7Y 16 
A1H7Y C22 C17 C 0 1 Y N N N N N -136.103 -13.163 151.791 -7.136 0.287  0.610  C22 A1H7Y 17 
A1H7Y C24 C18 C 0 1 Y N N N N N -138.021 -13.289 153.195 -5.538 2.058  0.842  C24 A1H7Y 18 
A1H7Y O2  O1  O 0 1 N N N N N N -137.589 -10.087 155.754 -2.317 0.031  0.921  O2  A1H7Y 19 
A1H7Y N3  N1  N 0 1 N N N N N N -135.961 -10.358 154.185 -3.821 -0.952 -0.386 N3  A1H7Y 20 
A1H7Y C25 C19 C 0 1 Y N N N N N -137.606 -12.159 153.881 -4.536 1.217  0.399  C25 A1H7Y 21 
A1H7Y C23 C20 C 0 1 Y N N N N N -137.271 -13.790 152.154 -6.836 1.593  0.950  C23 A1H7Y 22 
A1H7Y C4  C21 C 0 1 Y N N N N N -135.834 -8.493  155.718 -1.535 -1.822 -0.269 C4  A1H7Y 23 
A1H7Y C5  C22 C 0 1 Y N N N N N -135.037 -7.778  154.834 -0.251 -1.723 0.263  C5  A1H7Y 24 
A1H7Y C6  C23 C 0 1 Y N N N N N -134.358 -6.632  155.244 0.726  -2.639 -0.117 C6  A1H7Y 25 
A1H7Y C   C24 C 0 1 N N N N N N -133.775 -4.940  157.075 1.469  -4.646 -1.435 C   A1H7Y 26 
A1H7Y N1  N2  N 0 1 Y N N N N N -132.766 -4.761  152.525 4.060  -1.775 1.087  N1  A1H7Y 27 
A1H7Y N   N3  N 0 1 Y N N N N N -132.147 -5.919  154.324 2.802  -3.543 0.997  N   A1H7Y 28 
A1H7Y C18 C25 C 0 1 Y N N N N N -136.111 -4.038  153.307 2.606  1.046  0.840  C18 A1H7Y 29 
A1H7Y C17 C26 C 0 1 Y N N N N N -137.377 -3.776  152.829 2.277  2.300  0.368  C17 A1H7Y 30 
A1H7Y O1  O2  O 0 1 N N N N N N -138.146 -2.873  153.520 2.360  3.389  1.179  O1  A1H7Y 31 
A1H7Y O   O3  O 0 1 N N N N N N -141.074 -2.987  151.458 1.596  5.933  -1.059 O   A1H7Y 32 
A1H7Y N2  N4  N 0 1 N N N N N N -139.139 -4.109  151.250 1.514  3.740  -1.413 N2  A1H7Y 33 
A1H7Y H3  H1  H 0 1 N N N N N N -135.396 -6.573  158.455 -1.096 -4.529 -2.255 H3  A1H7Y 34 
A1H7Y H4  H2  H 0 1 N N N N N N -136.569 -8.587  157.723 -2.829 -2.918 -1.592 H4  A1H7Y 35 
A1H7Y H6  H3  H 0 1 N N N N N N -130.706 -5.021  153.064 4.729  -3.684 1.869  H6  A1H7Y 36 
A1H7Y H7  H4  H 0 1 N N N N N N -133.663 -3.744  150.919 5.889  -0.926 0.511  H7  A1H7Y 37 
A1H7Y H9  H5  H 0 1 N N N N N N -132.147 -3.009  151.542 4.859  0.115  1.522  H9  A1H7Y 38 
A1H7Y H8  H6  H 0 1 N N N N N N -132.079 -4.509  150.555 5.726  -1.257 2.252  H8  A1H7Y 39 
A1H7Y H10 H7  H 0 1 N N N N N N -135.145 -6.292  150.974 2.027  -0.748 -1.987 H10 A1H7Y 40 
A1H7Y H11 H8  H 0 1 N N N N N N -137.405 -5.816  150.123 1.432  1.490  -2.815 H11 A1H7Y 41 
A1H7Y H14 H9  H 0 1 N N N N N N -138.776 -1.463  152.138 3.776  4.615  0.305  H14 A1H7Y 42 
A1H7Y H13 H10 H 0 1 N N N N N N -139.927 -1.814  153.472 2.518  5.448  1.248  H13 A1H7Y 43 
A1H7Y H17 H11 H 0 1 N N N N N N -134.754 -11.545 152.171 -6.373 -1.580 -0.098 H17 A1H7Y 44 
A1H7Y H18 H12 H 0 1 N N N N N N -135.516 -13.556 150.974 -8.151 -0.072 0.692  H18 A1H7Y 45 
A1H7Y H20 H13 H 0 1 N N N N N N -138.940 -13.781 153.479 -5.308 3.080  1.104  H20 A1H7Y 46 
A1H7Y H16 H14 H 0 1 N N N N N N -135.104 -9.967  153.849 -4.012 -1.614 -1.068 H16 A1H7Y 47 
A1H7Y H21 H15 H 0 1 N N N N N N -138.198 -11.774 154.698 -3.523 1.581  0.315  H21 A1H7Y 48 
A1H7Y H19 H16 H 0 1 N N N N N N -137.600 -14.672 151.625 -7.618 2.253  1.296  H19 A1H7Y 49 
A1H7Y H5  H17 H 0 1 N N N N N N -134.942 -8.115  153.812 -0.014 -0.939 0.967  H5  A1H7Y 50 
A1H7Y H2  H18 H 0 1 N N N N N N -132.788 -5.218  157.473 1.968  -4.297 -2.339 H2  A1H7Y 51 
A1H7Y H1  H19 H 0 1 N N N N N N -133.649 -4.223  156.250 2.201  -4.749 -0.633 H1  A1H7Y 52 
A1H7Y H   H20 H 0 1 N N N N N N -134.375 -4.479  157.873 1.002  -5.612 -1.627 H   A1H7Y 53 
A1H7Y H15 H21 H 0 1 N N N N N N -135.753 -3.541  154.196 2.931  0.920  1.862  H15 A1H7Y 54 
A1H7Y H12 H22 H 0 1 N N N N N N -139.482 -4.568  150.431 1.010  3.852  -2.234 H12 A1H7Y 55 
# 
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 
A1H7Y C   C1  SING N N 1  
A1H7Y C1  C2  DOUB Y N 2  
A1H7Y C2  C3  SING Y N 3  
A1H7Y C3  C4  DOUB Y N 4  
A1H7Y C5  C4  SING Y N 5  
A1H7Y C6  C5  DOUB Y N 6  
A1H7Y C1  C6  SING Y N 7  
A1H7Y C7  C6  SING N N 8  
A1H7Y C7  N   SING Y N 9  
A1H7Y N   C8  DOUB Y N 10 
A1H7Y C8  N1  SING Y N 11 
A1H7Y C9  N1  SING N N 12 
A1H7Y N1  C10 SING Y N 13 
A1H7Y C10 C7  DOUB Y N 14 
A1H7Y C11 C10 SING N N 15 
A1H7Y C11 C12 DOUB Y N 16 
A1H7Y C12 C13 SING Y N 17 
A1H7Y C13 C14 DOUB Y N 18 
A1H7Y C14 N2  SING N N 19 
A1H7Y N2  C15 SING N N 20 
A1H7Y O   C15 DOUB N N 21 
A1H7Y C15 C16 SING N N 22 
A1H7Y C16 O1  SING N N 23 
A1H7Y O1  C17 SING N N 24 
A1H7Y C14 C17 SING Y N 25 
A1H7Y C17 C18 DOUB Y N 26 
A1H7Y C18 C11 SING Y N 27 
A1H7Y C4  C19 SING N N 28 
A1H7Y C19 O2  DOUB N N 29 
A1H7Y N3  C19 SING N N 30 
A1H7Y C20 N3  SING N N 31 
A1H7Y C20 C21 DOUB Y N 32 
A1H7Y C21 C22 SING Y N 33 
A1H7Y C22 C23 DOUB Y N 34 
A1H7Y C23 C24 SING Y N 35 
A1H7Y C24 C25 DOUB Y N 36 
A1H7Y C25 C20 SING Y N 37 
A1H7Y C2  H3  SING N N 38 
A1H7Y C3  H4  SING N N 39 
A1H7Y C8  H6  SING N N 40 
A1H7Y C9  H7  SING N N 41 
A1H7Y C9  H9  SING N N 42 
A1H7Y C9  H8  SING N N 43 
A1H7Y C12 H10 SING N N 44 
A1H7Y C13 H11 SING N N 45 
A1H7Y C16 H14 SING N N 46 
A1H7Y C16 H13 SING N N 47 
A1H7Y C21 H17 SING N N 48 
A1H7Y C22 H18 SING N N 49 
A1H7Y C24 H20 SING N N 50 
A1H7Y N3  H16 SING N N 51 
A1H7Y C25 H21 SING N N 52 
A1H7Y C23 H19 SING N N 53 
A1H7Y C5  H5  SING N N 54 
A1H7Y C   H2  SING N N 55 
A1H7Y C   H1  SING N N 56 
A1H7Y C   H   SING N N 57 
A1H7Y C18 H15 SING N N 58 
A1H7Y N2  H12 SING N N 59 
# 
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 
A1H7Y InChI            InChI                1.06  "InChI=1S/C26H22N4O3/c1-16-8-9-18(26(32)28-19-6-4-3-5-7-19)12-20(16)24-25(30(2)15-27-24)17-10-11-21-22(13-17)33-14-23(31)29-21/h3-13,15H,14H2,1-2H3,(H,28,32)(H,29,31)" 
A1H7Y InChIKey         InChI                1.06  IRSPYYYZACJWSE-UHFFFAOYSA-N                                                                                                                                             
A1H7Y SMILES_CANONICAL CACTVS               3.385 "Cn1cnc(c2cc(ccc2C)C(=O)Nc3ccccc3)c1c4ccc5NC(=O)COc5c4"                                                                                                                 
A1H7Y SMILES           CACTVS               3.385 "Cn1cnc(c2cc(ccc2C)C(=O)Nc3ccccc3)c1c4ccc5NC(=O)COc5c4"                                                                                                                 
A1H7Y SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1ccc(cc1c2c(n(cn2)C)c3ccc4c(c3)OCC(=O)N4)C(=O)Nc5ccccc5"                                                                                                             
A1H7Y SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1ccc(cc1c2c(n(cn2)C)c3ccc4c(c3)OCC(=O)N4)C(=O)Nc5ccccc5"                                                                                                             
# 
_pdbx_chem_comp_identifier.comp_id           A1H7Y 
_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        "4-methyl-3-[1-methyl-5-(3-oxidanylidene-4~{H}-1,4-benzoxazin-7-yl)imidazol-4-yl]-~{N}-phenyl-benzamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1H7Y "Create component" 2024-04-09 PDBE 
A1H7Y "Initial release"  2024-05-29 RCSB 
# 
