data_A1H98
# 
_chem_comp.id                                    A1H98 
_chem_comp.name                                  "1-[4-ethyl-5-[4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]carbonyl-2-methyl-1~{H}-pyrrol-3-yl]ethanone" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C19 H27 N5 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-05-03 
_chem_comp.pdbx_modified_date                    2025-05-09 
_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                        373.449 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1H98 
_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        9F78 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_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 
A1H98 C01 C1  C 0 1 N N N N N N -0.561 -16.959 14.280 -7.050 2.612  -0.151 C01 A1H98 1  
A1H98 C02 C2  C 0 1 N N N N N N 0.369  -17.423 15.408 -7.392 1.335  0.620  C02 A1H98 2  
A1H98 C03 C3  C 0 1 Y N N N N N -0.096 -16.930 16.783 -6.279 0.333  0.452  C03 A1H98 3  
A1H98 C05 C4  C 0 1 Y N N N N N -1.261 -16.550 18.566 -4.515 -0.810 0.691  C05 A1H98 4  
A1H98 C06 C5  C 0 1 N N N N N N -2.386 -16.541 19.626 -3.207 -1.350 1.210  C06 A1H98 5  
A1H98 C08 C6  C 0 1 N N N N N N -2.902 -14.422 19.236 -0.818 -0.956 1.229  C08 A1H98 6  
A1H98 C09 C7  C 0 1 N N N N N N -3.983 -13.477 18.696 0.285  -0.052 0.669  C09 A1H98 7  
A1H98 C11 C8  C 0 1 N N N N N N -5.097 -15.254 17.721 -0.990 0.012  -1.510 C11 A1H98 8  
A1H98 C12 C9  C 0 1 N N N N N N -4.023 -16.226 18.210 -2.042 -0.895 -0.863 C12 A1H98 9  
A1H98 C13 C10 C 0 1 N N N N N N -4.425 -13.314 16.176 1.421  -0.436 -1.471 C13 A1H98 10 
A1H98 C15 C11 C 0 1 Y N N N N N -3.723 -11.925 16.161 2.702  -0.490 -0.755 C15 A1H98 11 
A1H98 C17 C12 C 0 1 Y N N N N N -3.270 -9.840  16.645 4.543  -1.299 0.182  C17 A1H98 12 
A1H98 C18 C13 C 0 1 N N N N N N -3.350 -8.441  17.265 5.603  -2.258 0.659  C18 A1H98 13 
A1H98 C19 C14 C 0 1 Y N N N N N -2.324 -10.269 15.741 4.551  0.075  0.363  C19 A1H98 14 
A1H98 C20 C15 C 0 1 N N N N N N -1.178 -9.407  15.201 5.585  0.859  1.046  C20 A1H98 15 
A1H98 C22 C16 C 0 1 N N N N N N 0.001  -10.077 14.481 5.424  1.212  2.502  C22 A1H98 16 
A1H98 C23 C17 C 0 1 Y N N N N N -2.595 -11.578 15.434 3.372  0.578  -0.237 C23 A1H98 17 
A1H98 C24 C18 C 0 1 N N N N N N -1.826 -12.493 14.470 2.939  2.020  -0.294 C24 A1H98 18 
A1H98 C25 C19 C 0 1 N N N N N N -1.432 -13.820 15.103 3.497  2.671  -1.561 C25 A1H98 19 
A1H98 N04 N1  N 0 1 Y N N N N N -1.267 -17.187 17.378 -5.225 0.202  1.220  N04 A1H98 20 
A1H98 N07 N2  N 0 1 N N N N N N -3.317 -15.750 19.312 -2.094 -0.627 0.580  N07 A1H98 21 
A1H98 N10 N3  N 0 1 N N N N N N -4.517 -13.994 17.489 0.284  -0.170 -0.798 N10 A1H98 22 
A1H98 N16 N4  N 0 1 Y N N N N N -4.099 -10.871 16.881 3.429  -1.630 -0.488 N16 A1H98 23 
A1H98 N26 N5  N 0 1 Y N N N N N -0.102 -15.931 18.679 -5.164 -1.238 -0.350 N26 A1H98 24 
A1H98 O14 O1  O 0 1 N N N N N N -4.867 -13.800 15.205 1.386  -0.632 -2.671 O14 A1H98 25 
A1H98 O21 O2  O 0 1 N N N N N N -1.206 -8.242  15.357 6.570  1.223  0.438  O21 A1H98 26 
A1H98 O27 O3  O 0 1 Y N N N N N 0.604  -16.167 17.581 -6.182 -0.595 -0.504 O27 A1H98 27 
A1H98 H1  H1  H 0 1 N N N N N N -0.187 -17.336 13.317 -6.121 3.032  0.235  H1  A1H98 28 
A1H98 H2  H2  H 0 1 N N N N N N -1.575 -17.348 14.457 -6.929 2.376  -1.209 H2  A1H98 29 
A1H98 H3  H3  H 0 1 N N N N N N -0.589 -15.860 14.257 -7.855 3.336  -0.030 H3  A1H98 30 
A1H98 H4  H4  H 0 1 N N N N N N 0.394  -18.523 15.416 -7.513 1.571  1.677  H4  A1H98 31 
A1H98 H5  H5  H 0 1 N N N N N N 1.380  -17.034 15.216 -8.321 0.915  0.233  H5  A1H98 32 
A1H98 H6  H6  H 0 1 N N N N N N -2.797 -17.557 19.718 -3.162 -1.216 2.291  H6  A1H98 33 
A1H98 H7  H7  H 0 1 N N N N N N -1.963 -16.228 20.592 -3.132 -2.411 0.972  H7  A1H98 34 
A1H98 H8  H8  H 0 1 N N N N N N -2.027 -14.367 18.571 -0.569 -1.999 1.033  H8  A1H98 35 
A1H98 H9  H9  H 0 1 N N N N N N -2.618 -14.087 20.244 -0.906 -0.800 2.305  H9  A1H98 36 
A1H98 H10 H10 H 0 1 N N N N N N -3.541 -12.488 18.505 0.090  0.982  0.953  H10 A1H98 37 
A1H98 H11 H11 H 0 1 N N N N N N -4.788 -13.381 19.439 1.251  -0.366 1.064  H11 A1H98 38 
A1H98 H12 H12 H 0 1 N N N N N N -5.883 -15.161 18.485 -0.865 -0.261 -2.558 H12 A1H98 39 
A1H98 H13 H13 H 0 1 N N N N N N -5.537 -15.633 16.787 -1.308 1.052  -1.438 H13 A1H98 40 
A1H98 H14 H14 H 0 1 N N N N N N -4.508 -17.173 18.488 -3.018 -0.693 -1.306 H14 A1H98 41 
A1H98 H15 H15 H 0 1 N N N N N N -3.313 -16.405 17.389 -1.776 -1.939 -1.030 H15 A1H98 42 
A1H98 H16 H16 H 0 1 N N N N N N -3.976 -7.794  16.633 6.405  -2.309 -0.077 H16 A1H98 43 
A1H98 H17 H17 H 0 1 N N N N N N -3.792 -8.510  18.270 6.005  -1.911 1.611  H17 A1H98 44 
A1H98 H18 H18 H 0 1 N N N N N N -2.339 -8.014  17.338 5.166  -3.248 0.789  H18 A1H98 45 
A1H98 H19 H19 H 0 1 N N N N N N 0.730  -9.311  14.179 4.825  2.118  2.592  H19 A1H98 46 
A1H98 H20 H20 H 0 1 N N N N N N 0.484  -10.795 15.159 4.925  0.394  3.021  H20 A1H98 47 
A1H98 H21 H21 H 0 1 N N N N N N -0.367 -10.605 13.589 6.405  1.380  2.946  H21 A1H98 48 
A1H98 H22 H22 H 0 1 N N N N N N -0.912 -11.973 14.146 1.850  2.072  -0.307 H22 A1H98 49 
A1H98 H23 H23 H 0 1 N N N N N N -2.462 -12.696 13.596 3.317  2.547  0.582  H23 A1H98 50 
A1H98 H24 H24 H 0 1 N N N N N N -0.887 -14.430 14.368 3.184  3.714  -1.601 H24 A1H98 51 
A1H98 H25 H25 H 0 1 N N N N N N -0.788 -13.633 15.975 4.586  2.619  -1.547 H25 A1H98 52 
A1H98 H26 H26 H 0 1 N N N N N N -2.337 -14.356 15.424 3.119  2.144  -2.437 H26 A1H98 53 
A1H98 H28 H28 H 0 1 N N N N N N -4.881 -10.849 17.504 3.175  -2.531 -0.744 H28 A1H98 54 
# 
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 
A1H98 C01 C02 SING N N 1  
A1H98 C24 C25 SING N N 2  
A1H98 C24 C23 SING N N 3  
A1H98 C22 C20 SING N N 4  
A1H98 C20 O21 DOUB N N 5  
A1H98 C20 C19 SING N N 6  
A1H98 O14 C13 DOUB N N 7  
A1H98 C02 C03 SING N N 8  
A1H98 C23 C19 SING Y N 9  
A1H98 C23 C15 DOUB Y N 10 
A1H98 C19 C17 DOUB Y N 11 
A1H98 C15 C13 SING N N 12 
A1H98 C15 N16 SING Y N 13 
A1H98 C13 N10 SING N N 14 
A1H98 C17 N16 SING Y N 15 
A1H98 C17 C18 SING N N 16 
A1H98 C03 N04 DOUB Y N 17 
A1H98 C03 O27 SING Y N 18 
A1H98 N04 C05 SING Y N 19 
A1H98 N10 C11 SING N N 20 
A1H98 N10 C09 SING N N 21 
A1H98 O27 N26 SING Y N 22 
A1H98 C11 C12 SING N N 23 
A1H98 C12 N07 SING N N 24 
A1H98 C05 N26 DOUB Y N 25 
A1H98 C05 C06 SING N N 26 
A1H98 C09 C08 SING N N 27 
A1H98 C08 N07 SING N N 28 
A1H98 N07 C06 SING N N 29 
A1H98 C01 H1  SING N N 30 
A1H98 C01 H2  SING N N 31 
A1H98 C01 H3  SING N N 32 
A1H98 C02 H4  SING N N 33 
A1H98 C02 H5  SING N N 34 
A1H98 C06 H6  SING N N 35 
A1H98 C06 H7  SING N N 36 
A1H98 C08 H8  SING N N 37 
A1H98 C08 H9  SING N N 38 
A1H98 C09 H10 SING N N 39 
A1H98 C09 H11 SING N N 40 
A1H98 C11 H12 SING N N 41 
A1H98 C11 H13 SING N N 42 
A1H98 C12 H14 SING N N 43 
A1H98 C12 H15 SING N N 44 
A1H98 C18 H16 SING N N 45 
A1H98 C18 H17 SING N N 46 
A1H98 C18 H18 SING N N 47 
A1H98 C22 H19 SING N N 48 
A1H98 C22 H20 SING N N 49 
A1H98 C22 H21 SING N N 50 
A1H98 C24 H22 SING N N 51 
A1H98 C24 H23 SING N N 52 
A1H98 C25 H24 SING N N 53 
A1H98 C25 H25 SING N N 54 
A1H98 C25 H26 SING N N 55 
A1H98 N16 H28 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 
A1H98 InChI            InChI                1.06  "InChI=1S/C19H27N5O3/c1-5-14-17(13(4)25)12(3)20-18(14)19(26)24-9-7-23(8-10-24)11-15-21-16(6-2)27-22-15/h20H,5-11H2,1-4H3" 
A1H98 InChIKey         InChI                1.06  AFYXSOFFFMWOFB-UHFFFAOYSA-N                                                                                               
A1H98 SMILES_CANONICAL CACTVS               3.385 "CCc1onc(CN2CCN(CC2)C(=O)c3[nH]c(C)c(C(C)=O)c3CC)n1"                                                                      
A1H98 SMILES           CACTVS               3.385 "CCc1onc(CN2CCN(CC2)C(=O)c3[nH]c(C)c(C(C)=O)c3CC)n1"                                                                      
A1H98 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCc1c(c([nH]c1C(=O)N2CCN(CC2)Cc3nc(on3)CC)C)C(=O)C"                                                                      
A1H98 SMILES           "OpenEye OEToolkits" 2.0.7 "CCc1c(c([nH]c1C(=O)N2CCN(CC2)Cc3nc(on3)CC)C)C(=O)C"                                                                      
# 
_pdbx_chem_comp_identifier.comp_id           A1H98 
_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-[4-ethyl-5-[4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]carbonyl-2-methyl-1~{H}-pyrrol-3-yl]ethanone" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1H98 "Create component" 2024-05-03 PDBE 
A1H98 "Initial release"  2025-05-14 RCSB 
# 
