data_A1H99
# 
_chem_comp.id                                    A1H99 
_chem_comp.name                                  "4-ethanoyl-~{N}-[(1~{S},2~{R})-2-[4-(hydroxymethyl)-1,2,3-triazol-1-yl]cyclohexyl]-3,5-dimethyl-1~{H}-pyrrole-2-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C18 H25 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                        359.423 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1H99 
_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        9F77 
_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 
A1H99 C10 C1  C 0 1 N N N N N N -2.495 -10.626 -6.725  -3.143 -1.240 2.080  C10 A1H99 1  
A1H99 C01 C2  C 0 1 N N N N N N -3.054 -7.449  -7.236  -6.105 -0.612 -0.421 C01 A1H99 2  
A1H99 C02 C3  C 0 1 N N N N N N -1.884 -7.692  -8.209  -5.089 0.357  0.128  C02 A1H99 3  
A1H99 C04 C4  C 0 1 Y N N N N N -1.380 -9.094  -8.583  -3.658 0.120  -0.088 C04 A1H99 4  
A1H99 C05 C5  C 0 1 Y N N N N N -0.524 -9.341  -9.656  -2.905 0.551  -1.169 C05 A1H99 5  
A1H99 C06 C6  C 0 1 N N N N N N 0.062  -8.357  -10.667 -3.418 1.352  -2.339 C06 A1H99 6  
A1H99 C08 C7  C 0 1 Y N N N N N -0.934 -11.281 -8.722  -1.551 -0.565 0.187  C08 A1H99 7  
A1H99 C09 C8  C 0 1 Y N N N N N -1.633 -10.322 -7.983  -2.782 -0.587 0.770  C09 A1H99 8  
A1H99 C11 C9  C 0 1 N N N N N N -0.839 -12.802 -8.507  -0.333 -1.180 0.730  C11 A1H99 9  
A1H99 C14 C10 C 0 1 N N S N N N -1.695 -14.895 -7.243  2.044  -1.700 0.594  C14 A1H99 10 
A1H99 C15 C11 C 0 1 N N N N N N -1.511 -14.998 -5.724  2.095  -3.174 0.188  C15 A1H99 11 
A1H99 C16 C12 C 0 1 N N N N N N -2.831 -15.089 -4.936  2.106  -3.283 -1.338 C16 A1H99 12 
A1H99 C17 C13 C 0 1 N N N N N N -4.017 -14.418 -5.643  3.333  -2.558 -1.893 C17 A1H99 13 
A1H99 C18 C14 C 0 1 N N N N N N -4.282 -15.013 -7.035  3.282  -1.084 -1.487 C18 A1H99 14 
A1H99 C19 C15 C 0 1 N N R N N N -3.009 -15.471 -7.778  3.272  -0.975 0.039  C19 A1H99 15 
A1H99 C21 C16 C 0 1 Y N N N N N -3.659 -15.846 -10.152 2.563  1.418  -0.231 C21 A1H99 16 
A1H99 C22 C17 C 0 1 Y N N N N N -4.359 -15.149 -11.136 2.778  2.555  0.472  C22 A1H99 17 
A1H99 C23 C18 C 0 1 N N N N N N -4.620 -15.634 -12.575 2.252  3.929  0.147  C23 A1H99 18 
A1H99 N07 N1  N 0 1 Y N N N N N -0.296 -10.657 -9.718  -1.642 0.134  -0.997 N07 A1H99 19 
A1H99 N13 N2  N 0 1 N N N N N N -1.725 -13.452 -7.536  0.829  -1.086 0.053  N13 A1H99 20 
A1H99 N20 N3  N 0 1 Y N N N N N -3.662 -15.103 -9.049  3.222  0.437  0.428  N20 A1H99 21 
A1H99 N25 N4  N 0 1 Y N N N N N -4.760 -13.989 -10.614 3.549  2.218  1.512  N25 A1H99 22 
A1H99 N26 N5  N 0 1 Y N N N N N -4.329 -13.939 -9.313  3.798  0.957  1.454  N26 A1H99 23 
A1H99 O03 O1  O 0 1 N N N N N N -1.380 -6.751  -8.702  -5.455 1.332  0.749  O03 A1H99 24 
A1H99 O12 O2  O 0 1 N N N N N N -0.045 -13.431 -9.126  -0.372 -1.774 1.791  O12 A1H99 25 
A1H99 O24 O3  O 0 1 N N N N N N -3.382 -16.012 -13.124 1.468  3.869  -1.046 O24 A1H99 26 
A1H99 H1  H1  H 0 1 N N N N N N -1.865 -10.566 -5.825  -3.450 -2.270 1.900  H1  A1H99 27 
A1H99 H2  H2  H 0 1 N N N N N N -3.310 -9.890  -6.652  -2.277 -1.228 2.742  H2  A1H99 28 
A1H99 H3  H3  H 0 1 N N N N N N -2.920 -11.637 -6.808  -3.963 -0.692 2.544  H3  A1H99 29 
A1H99 H4  H4  H 0 1 N N N N N N -3.243 -6.369  -7.152  -6.241 -1.433 0.282  H4  A1H99 30 
A1H99 H5  H5  H 0 1 N N N N N N -3.956 -7.951  -7.615  -7.055 -0.098 -0.568 H5  A1H99 31 
A1H99 H6  H6  H 0 1 N N N N N N -2.798 -7.854  -6.246  -5.753 -1.005 -1.375 H6  A1H99 32 
A1H99 H7  H7  H 0 1 N N N N N N -0.627 -8.251  -11.518 -3.366 2.414  -2.102 H7  A1H99 33 
A1H99 H8  H8  H 0 1 N N N N N N 0.203  -7.378  -10.186 -2.806 1.145  -3.217 H8  A1H99 34 
A1H99 H9  H9  H 0 1 N N N N N N 1.032  -8.733  -11.025 -4.452 1.075  -2.543 H9  A1H99 35 
A1H99 H10 H10 H 0 1 N N N N N N -0.846 -15.374 -7.752  2.037  -1.622 1.681  H10 A1H99 36 
A1H99 H11 H11 H 0 1 N N N N N N -0.917 -15.898 -5.508  3.000  -3.630 0.591  H11 A1H99 37 
A1H99 H12 H12 H 0 1 N N N N N N -0.964 -14.107 -5.381  1.221  -3.690 0.584  H12 A1H99 38 
A1H99 H13 H13 H 0 1 N N N N N N -3.073 -16.151 -4.784  2.142  -4.333 -1.627 H13 A1H99 39 
A1H99 H14 H14 H 0 1 N N N N N N -2.687 -14.602 -3.960  1.202  -2.826 -1.741 H14 A1H99 40 
A1H99 H15 H15 H 0 1 N N N N N N -3.802 -13.345 -5.753  4.238  -3.014 -1.490 H15 A1H99 41 
A1H99 H16 H16 H 0 1 N N N N N N -4.917 -14.550 -5.025  3.341  -2.635 -2.980 H16 A1H99 42 
A1H99 H17 H17 H 0 1 N N N N N N -4.783 -14.249 -7.647  4.157  -0.567 -1.882 H17 A1H99 43 
A1H99 H18 H18 H 0 1 N N N N N N -4.945 -15.883 -6.918  2.378  -0.627 -1.890 H18 A1H99 44 
A1H99 H19 H19 H 0 1 N N N N N N -2.954 -16.568 -7.712  4.176  -1.431 0.442  H19 A1H99 45 
A1H99 H20 H20 H 0 1 N N N N N N -3.197 -16.816 -10.265 1.978  1.314  -1.133 H20 A1H99 46 
A1H99 H21 H21 H 0 1 N N N N N N -5.063 -14.822 -13.171 1.634  4.286  0.970  H21 A1H99 47 
A1H99 H22 H22 H 0 1 N N N N N N -5.304 -16.495 -12.563 3.089  4.612  -0.002 H22 A1H99 48 
A1H99 H23 H23 H 0 1 N N N N N N 0.269  -11.109 -10.408 -0.908 0.300  -1.609 H23 A1H99 49 
A1H99 H24 H24 H 0 1 N N N N N N -2.386 -12.884 -7.046  0.860  -0.613 -0.794 H24 A1H99 50 
A1H99 H25 H25 H 0 1 N N N N N N -3.510 -16.317 -14.015 1.097  4.720  -1.316 H25 A1H99 51 
# 
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 
A1H99 O24 C23 SING N N 1  
A1H99 C23 C22 SING N N 2  
A1H99 C22 N25 SING Y N 3  
A1H99 C22 C21 DOUB Y N 4  
A1H99 C06 C05 SING N N 5  
A1H99 N25 N26 DOUB Y N 6  
A1H99 C21 N20 SING Y N 7  
A1H99 N07 C05 SING Y N 8  
A1H99 N07 C08 SING Y N 9  
A1H99 C05 C04 DOUB Y N 10 
A1H99 N26 N20 SING Y N 11 
A1H99 O12 C11 DOUB N N 12 
A1H99 N20 C19 SING N N 13 
A1H99 C08 C11 SING N N 14 
A1H99 C08 C09 DOUB Y N 15 
A1H99 O03 C02 DOUB N N 16 
A1H99 C04 C02 SING N N 17 
A1H99 C04 C09 SING Y N 18 
A1H99 C11 N13 SING N N 19 
A1H99 C02 C01 SING N N 20 
A1H99 C09 C10 SING N N 21 
A1H99 C19 C14 SING N N 22 
A1H99 C19 C18 SING N N 23 
A1H99 N13 C14 SING N N 24 
A1H99 C14 C15 SING N N 25 
A1H99 C18 C17 SING N N 26 
A1H99 C15 C16 SING N N 27 
A1H99 C17 C16 SING N N 28 
A1H99 C10 H1  SING N N 29 
A1H99 C10 H2  SING N N 30 
A1H99 C10 H3  SING N N 31 
A1H99 C01 H4  SING N N 32 
A1H99 C01 H5  SING N N 33 
A1H99 C01 H6  SING N N 34 
A1H99 C06 H7  SING N N 35 
A1H99 C06 H8  SING N N 36 
A1H99 C06 H9  SING N N 37 
A1H99 C14 H10 SING N N 38 
A1H99 C15 H11 SING N N 39 
A1H99 C15 H12 SING N N 40 
A1H99 C16 H13 SING N N 41 
A1H99 C16 H14 SING N N 42 
A1H99 C17 H15 SING N N 43 
A1H99 C17 H16 SING N N 44 
A1H99 C18 H17 SING N N 45 
A1H99 C18 H18 SING N N 46 
A1H99 C19 H19 SING N N 47 
A1H99 C21 H20 SING N N 48 
A1H99 C23 H21 SING N N 49 
A1H99 C23 H22 SING N N 50 
A1H99 N07 H23 SING N N 51 
A1H99 N13 H24 SING N N 52 
A1H99 O24 H25 SING N N 53 
# 
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 
A1H99 InChI            InChI                1.06  "InChI=1S/C18H25N5O3/c1-10-16(12(3)25)11(2)19-17(10)18(26)20-14-6-4-5-7-15(14)23-8-13(9-24)21-22-23/h8,14-15,19,24H,4-7,9H2,1-3H3,(H,20,26)/t14-,15+/m0/s1" 
A1H99 InChIKey         InChI                1.06  TYCFYSXFDXDPGP-LSDHHAIUSA-N                                                                                                                                 
A1H99 SMILES_CANONICAL CACTVS               3.385 "CC(=O)c1c(C)[nH]c(C(=O)N[C@H]2CCCC[C@H]2n3cc(CO)nn3)c1C"                                                                                                   
A1H99 SMILES           CACTVS               3.385 "CC(=O)c1c(C)[nH]c(C(=O)N[CH]2CCCC[CH]2n3cc(CO)nn3)c1C"                                                                                                     
A1H99 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1c(c([nH]c1C(=O)N[C@H]2CCCC[C@H]2n3cc(nn3)CO)C)C(=O)C"                                                                                                   
A1H99 SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1c(c([nH]c1C(=O)NC2CCCCC2n3cc(nn3)CO)C)C(=O)C"                                                                                                           
# 
_pdbx_chem_comp_identifier.comp_id           A1H99 
_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-ethanoyl-~{N}-[(1~{S},2~{R})-2-[4-(hydroxymethyl)-1,2,3-triazol-1-yl]cyclohexyl]-3,5-dimethyl-1~{H}-pyrrole-2-carboxamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1H99 "Create component" 2024-05-03 PDBE 
A1H99 "Initial release"  2025-05-14 RCSB 
# 
