data_A1H7X
# 
_chem_comp.id                                    A1H7X 
_chem_comp.name                                  "7-[3-methyl-5-[2-methyl-5-[(pyridin-3-ylamino)methyl]phenyl]imidazol-4-yl]-4~{H}-1,4-benzoxazin-3-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C25 H23 N5 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-04-09 
_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                        425.482 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1H7X 
_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        9EXW 
_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 
A1H7X C1  C1  C 0 1 Y N N N N N -134.542 -18.542 172.372 -0.005 -3.609 1.287  C1  A1H7X 1  
A1H7X C2  C2  C 0 1 Y N N N N N -135.902 -18.256 172.456 1.127  -3.532 2.072  C2  A1H7X 2  
A1H7X C3  C3  C 0 1 Y N N N N N -136.684 -18.109 171.327 1.998  -2.466 1.933  C3  A1H7X 3  
A1H7X C7  C4  C 0 1 Y N N N N N -135.710 -18.498 166.248 5.678  -0.013 -1.404 C7  A1H7X 4  
A1H7X C8  C5  C 0 1 Y N N N N N -134.882 -18.696 165.161 6.643  0.942  -1.684 C8  A1H7X 5  
A1H7X C9  C6  C 0 1 Y N N N N N -134.098 -17.645 164.728 6.618  2.146  -1.005 C9  A1H7X 6  
A1H7X C10 C7  C 0 1 Y N N N N N -134.902 -16.263 166.360 4.750  1.519  0.190  C10 A1H7X 7  
A1H7X C11 C8  C 0 1 Y N N N N N -134.782 -18.529 169.960 0.611  -1.537 0.216  C11 A1H7X 8  
A1H7X C12 C9  C 0 1 Y N N N N N -133.982 -18.685 171.091 -0.271 -2.609 0.352  C12 A1H7X 9  
A1H7X C13 C10 C 0 1 Y N N N N N -132.546 -18.979 170.933 -1.484 -2.686 -0.495 C13 A1H7X 10 
A1H7X C14 C11 C 0 1 Y N N N N N -130.714 -20.104 171.063 -3.003 -3.467 -1.825 C14 A1H7X 11 
A1H7X C15 C12 C 0 1 N N N N N N -129.042 -18.523 170.037 -4.533 -1.480 -2.062 C15 A1H7X 12 
A1H7X C16 C13 C 0 1 Y N N N N N -131.571 -18.188 170.388 -2.397 -1.670 -0.709 C16 A1H7X 13 
A1H7X C19 C14 C 0 1 Y N N N N N -131.740 -15.367 167.918 -2.218 1.148  1.766  C19 A1H7X 14 
A1H7X C20 C15 C 0 1 Y N N N N N -131.956 -14.286 168.769 -2.276 2.250  0.926  C20 A1H7X 15 
A1H7X C21 C16 C 0 1 N N N N N N -132.289 -11.924 169.084 -2.601 4.585  0.667  C21 A1H7X 16 
A1H7X C22 C17 C 0 1 N N N N N N -131.931 -12.151 170.529 -3.089 4.326  -0.735 C22 A1H7X 17 
A1H7X C24 C18 C 0 1 Y N N N N N -131.920 -15.760 170.671 -2.425 0.804  -0.989 C24 A1H7X 18 
A1H7X O   O1  O 0 1 N N N N N N -132.401 -10.794 168.625 -2.542 5.720  1.091  O   A1H7X 19 
A1H7X N4  N1  N 0 1 N N N N N N -132.084 -12.989 168.286 -2.230 3.549  1.450  N4  A1H7X 20 
A1H7X O1  O2  O 0 1 N N N N N N -132.253 -13.462 171.020 -2.437 3.168  -1.264 O1  A1H7X 21 
A1H7X C23 C19 C 0 1 Y N N N N N -132.042 -14.495 170.142 -2.380 2.076  -0.455 C23 A1H7X 22 
A1H7X C18 C20 C 0 1 Y N N N N N -131.615 -16.636 168.453 -2.258 -0.125 1.238  C18 A1H7X 23 
A1H7X C17 C21 C 0 1 Y N N N N N -131.698 -16.840 169.824 -2.355 -0.307 -0.144 C17 A1H7X 24 
A1H7X N3  N2  N 0 1 Y N N N N N -130.375 -18.928 170.478 -3.353 -2.184 -1.554 N3  A1H7X 25 
A1H7X N2  N3  N 0 1 Y N N N N N -131.999 -20.185 171.354 -1.896 -3.756 -1.201 N2  A1H7X 26 
A1H7X C   C22 C 0 1 N N N N N N -133.737 -18.690 173.636 -0.949 -4.774 1.436  C   A1H7X 27 
A1H7X C4  C23 C 0 1 Y N N N N N -136.139 -18.244 170.063 1.740  -1.471 1.007  C4  A1H7X 28 
A1H7X C5  C24 C 0 1 N N N N N N -136.991 -18.086 168.828 2.693  -0.313 0.862  C5  A1H7X 29 
A1H7X N   N4  N 0 1 N N N N N N -136.537 -17.017 167.957 3.712  -0.641 -0.138 N   A1H7X 30 
A1H7X C6  C25 C 0 1 Y N N N N N -135.730 -17.258 166.871 4.712  0.284  -0.446 C6  A1H7X 31 
A1H7X N1  N5  N 0 1 Y N N N N N -134.097 -16.440 165.308 5.693  2.394  -0.098 N1  A1H7X 32 
A1H7X H3  H1  H 0 1 N N N N N N -136.357 -18.146 173.429 1.333  -4.306 2.797  H3  A1H7X 33 
A1H7X H4  H2  H 0 1 N N N N N N -137.735 -17.886 171.433 2.882  -2.410 2.550  H4  A1H7X 34 
A1H7X H8  H3  H 0 1 N N N N N N -136.336 -19.300 166.610 5.674  -0.962 -1.919 H8  A1H7X 35 
A1H7X H9  H4  H 0 1 N N N N N N -134.848 -19.652 164.660 7.405  0.748  -2.424 H9  A1H7X 36 
A1H7X H10 H5  H 0 1 N N N N N N -133.452 -17.804 163.877 7.367  2.893  -1.219 H10 A1H7X 37 
A1H7X H11 H6  H 0 1 N N N N N N -134.910 -15.295 166.840 4.000  1.764  0.927  H11 A1H7X 38 
A1H7X H12 H7  H 0 1 N N N N N N -134.337 -18.632 168.981 0.410  -0.760 -0.506 H12 A1H7X 39 
A1H7X H13 H8  H 0 1 N N N N N N -130.006 -20.893 171.269 -3.557 -4.144 -2.458 H13 A1H7X 40 
A1H7X H15 H9  H 0 1 N N N N N N -129.090 -17.514 169.602 -5.366 -1.625 -1.375 H15 A1H7X 41 
A1H7X H16 H10 H 0 1 N N N N N N -128.357 -18.519 170.898 -4.312 -0.416 -2.147 H16 A1H7X 42 
A1H7X H14 H11 H 0 1 N N N N N N -128.675 -19.232 169.280 -4.798 -1.876 -3.043 H14 A1H7X 43 
A1H7X H18 H12 H 0 1 N N N N N N -131.671 -15.216 166.851 -2.138 1.288  2.834  H18 A1H7X 44 
A1H7X H21 H13 H 0 1 N N N N N N -130.848 -11.997 170.644 -4.166 4.160  -0.720 H21 A1H7X 45 
A1H7X H20 H14 H 0 1 N N N N N N -132.473 -11.413 171.138 -2.863 5.187  -1.363 H20 A1H7X 46 
A1H7X H22 H15 H 0 1 N N N N N N -131.996 -15.913 171.737 -2.505 0.667  -2.058 H22 A1H7X 47 
A1H7X H19 H16 H 0 1 N N N N N N -132.021 -12.840 167.299 -1.936 3.702  2.362  H19 A1H7X 48 
A1H7X H17 H17 H 0 1 N N N N N N -131.451 -17.478 167.797 -2.213 -0.983 1.893  H17 A1H7X 49 
A1H7X H2  H18 H 0 1 N N N N N N -133.755 -19.741 173.962 -1.706 -4.536 2.183  H2  A1H7X 50 
A1H7X H   H19 H 0 1 N N N N N N -132.698 -18.382 173.447 -1.433 -4.974 0.480  H   A1H7X 51 
A1H7X H1  H20 H 0 1 N N N N N N -134.170 -18.055 174.423 -0.391 -5.656 1.752  H1  A1H7X 52 
A1H7X H6  H21 H 0 1 N N N N N N -136.969 -19.030 168.264 2.143  0.572  0.544  H6  A1H7X 53 
A1H7X H5  H22 H 0 1 N N N N N N -138.023 -17.869 169.140 3.175  -0.117 1.820  H5  A1H7X 54 
A1H7X H7  H23 H 0 1 N N N N N N -137.361 -16.576 167.601 3.692  -1.502 -0.586 H7  A1H7X 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 
A1H7X C   C1  SING N N 1  
A1H7X C1  C2  DOUB Y N 2  
A1H7X C2  C3  SING Y N 3  
A1H7X C3  C4  DOUB Y N 4  
A1H7X C5  C4  SING N N 5  
A1H7X N   C5  SING N N 6  
A1H7X C6  N   SING N N 7  
A1H7X C6  C7  DOUB Y N 8  
A1H7X C7  C8  SING Y N 9  
A1H7X C8  C9  DOUB Y N 10 
A1H7X C9  N1  SING Y N 11 
A1H7X N1  C10 DOUB Y N 12 
A1H7X C10 C6  SING Y N 13 
A1H7X C4  C11 SING Y N 14 
A1H7X C11 C12 DOUB Y N 15 
A1H7X C1  C12 SING Y N 16 
A1H7X C12 C13 SING N N 17 
A1H7X C13 N2  SING Y N 18 
A1H7X N2  C14 DOUB Y N 19 
A1H7X C14 N3  SING Y N 20 
A1H7X C15 N3  SING N N 21 
A1H7X N3  C16 SING Y N 22 
A1H7X C13 C16 DOUB Y N 23 
A1H7X C16 C17 SING N N 24 
A1H7X C17 C18 DOUB Y N 25 
A1H7X C18 C19 SING Y N 26 
A1H7X C19 C20 DOUB Y N 27 
A1H7X C20 N4  SING N N 28 
A1H7X N4  C21 SING N N 29 
A1H7X C21 O   DOUB N N 30 
A1H7X C22 C21 SING N N 31 
A1H7X O1  C22 SING N N 32 
A1H7X C23 O1  SING N N 33 
A1H7X C20 C23 SING Y N 34 
A1H7X C24 C23 DOUB Y N 35 
A1H7X C17 C24 SING Y N 36 
A1H7X C2  H3  SING N N 37 
A1H7X C3  H4  SING N N 38 
A1H7X C7  H8  SING N N 39 
A1H7X C8  H9  SING N N 40 
A1H7X C9  H10 SING N N 41 
A1H7X C10 H11 SING N N 42 
A1H7X C11 H12 SING N N 43 
A1H7X C14 H13 SING N N 44 
A1H7X C15 H15 SING N N 45 
A1H7X C15 H16 SING N N 46 
A1H7X C15 H14 SING N N 47 
A1H7X C19 H18 SING N N 48 
A1H7X C22 H21 SING N N 49 
A1H7X C22 H20 SING N N 50 
A1H7X C24 H22 SING N N 51 
A1H7X N4  H19 SING N N 52 
A1H7X C18 H17 SING N N 53 
A1H7X C   H2  SING N N 54 
A1H7X C   H   SING N N 55 
A1H7X C   H1  SING N N 56 
A1H7X C5  H6  SING N N 57 
A1H7X C5  H5  SING N N 58 
A1H7X N   H7  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 
A1H7X InChI            InChI                1.06  "InChI=1S/C25H23N5O2/c1-16-5-6-17(12-27-19-4-3-9-26-13-19)10-20(16)24-25(30(2)15-28-24)18-7-8-21-22(11-18)32-14-23(31)29-21/h3-11,13,15,27H,12,14H2,1-2H3,(H,29,31)" 
A1H7X InChIKey         InChI                1.06  APUAYMXUHLOPLQ-UHFFFAOYSA-N                                                                                                                                          
A1H7X SMILES_CANONICAL CACTVS               3.385 "Cn1cnc(c2cc(CNc3cccnc3)ccc2C)c1c4ccc5NC(=O)COc5c4"                                                                                                                  
A1H7X SMILES           CACTVS               3.385 "Cn1cnc(c2cc(CNc3cccnc3)ccc2C)c1c4ccc5NC(=O)COc5c4"                                                                                                                  
A1H7X SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1ccc(cc1c2c(n(cn2)C)c3ccc4c(c3)OCC(=O)N4)CNc5cccnc5"                                                                                                              
A1H7X SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1ccc(cc1c2c(n(cn2)C)c3ccc4c(c3)OCC(=O)N4)CNc5cccnc5"                                                                                                              
# 
_pdbx_chem_comp_identifier.comp_id           A1H7X 
_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        "7-[3-methyl-5-[2-methyl-5-[(pyridin-3-ylamino)methyl]phenyl]imidazol-4-yl]-4~{H}-1,4-benzoxazin-3-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 
A1H7X "Create component" 2024-04-09 PDBE 
A1H7X "Initial release"  2024-05-29 RCSB 
# 
