data_A1IOR
# 
_chem_comp.id                                    A1IOR 
_chem_comp.name                                  "~{N}-[[1-[[[(2~{S})-4-methyl-2-oxidanyl-pentanoyl]amino]methyl]cyclobutyl]methyl]-1~{H}-pyrazole-3-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H26 N4 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-09-16 
_chem_comp.pdbx_modified_date                    2025-05-02 
_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                        322.403 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IOR 
_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        9GQV 
_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 
A1IOR C4  C1  C 0 1 N N N N N N -42.701 -11.747 16.187 4.185  0.215  -0.244 C4  A1IOR 1  
A1IOR C14 C2  C 0 1 N N N N N N -44.560 -6.306  18.166 0.567  -3.227 -0.059 C14 A1IOR 2  
A1IOR C5  C3  C 0 1 N N S N N N -41.968 -10.468 15.775 3.112  1.261  0.067  C5  A1IOR 3  
A1IOR C6  C4  C 0 1 N N N N N N -41.578 -9.471  16.881 2.023  0.633  0.898  C6  A1IOR 4  
A1IOR C11 C5  C 0 1 Y N N N N N -41.036 -3.037  17.444 -4.129 0.923  -0.421 C11 A1IOR 5  
A1IOR C7  C6  C 0 1 N N N N N N -42.247 -7.648  18.365 0.255  -1.015 1.207  C7  A1IOR 6  
A1IOR C8  C7  C 0 1 N N N N N N -43.317 -6.770  18.977 -0.410 -2.132 0.400  C8  A1IOR 7  
A1IOR C9  C8  C 0 1 N N N N N N -42.674 -5.605  19.689 -1.308 -1.602 -0.720 C9  A1IOR 8  
A1IOR C10 C9  C 0 1 N N N N N N -41.171 -4.307  18.194 -3.213 -0.102 -0.961 C10 A1IOR 9  
A1IOR C12 C10 C 0 1 Y N N N N N -39.910 -2.591  16.753 -5.211 1.529  -1.103 C12 A1IOR 10 
A1IOR C13 C11 C 0 1 Y N N N N N -40.283 -1.366  16.241 -5.756 2.397  -0.219 C13 A1IOR 11 
A1IOR N1  N1  N 0 1 N N N N N N -42.514 -8.624  17.317 1.241  -0.328 0.368  N1  A1IOR 12 
A1IOR N2  N2  N 0 1 N N N N N N -42.354 -4.497  18.806 -2.287 -0.666 -0.161 N2  A1IOR 13 
A1IOR C3  C12 C 0 1 N N N N N N -42.546 -14.058 17.185 5.959  1.959  -0.480 C3  A1IOR 14 
A1IOR N3  N3  N 0 1 Y N N N N N -41.548 -1.134  16.646 -5.037 2.310  0.922  N3  A1IOR 15 
A1IOR C1  C13 C 0 1 N N N N N N -42.427 -12.129 18.746 6.233  -0.261 -1.592 C1  A1IOR 16 
A1IOR C2  C14 C 0 1 N N N N N N -42.099 -12.597 17.321 5.226  0.818  -1.189 C2  A1IOR 17 
A1IOR O1  O1  O 0 1 N N N N N N -40.826 -10.949 15.058 3.699  2.345  0.790  O1  A1IOR 18 
A1IOR O2  O2  O 0 1 N N N N N N -40.449 -9.476  17.341 1.851  0.992  2.043  O2  A1IOR 19 
A1IOR O3  O3  O 0 1 N N N N N N -40.224 -5.095  18.246 -3.295 -0.437 -2.126 O3  A1IOR 20 
A1IOR N4  N4  N 0 1 Y N N N N N -42.013 -2.117  17.410 -4.097 1.444  0.789  N4  A1IOR 21 
A1IOR C15 C15 C 0 1 N N N N N N -45.467 -6.776  19.309 -0.538 -4.243 0.276  C15 A1IOR 22 
A1IOR C16 C16 C 0 1 N N N N N N -44.268 -7.557  19.915 -1.081 -3.206 1.273  C16 A1IOR 23 
A1IOR H9  H1  H 0 1 N N N N N N -43.714 -11.456 16.500 4.670  -0.094 0.682  H9  A1IOR 24 
A1IOR H8  H2  H 0 1 N N N N N N -42.763 -12.389 15.296 3.722  -0.650 -0.718 H8  A1IOR 25 
A1IOR H21 H3  H 0 1 N N N N N N -44.597 -5.223  17.978 0.809  -3.179 -1.120 H21 A1IOR 26 
A1IOR H22 H4  H 0 1 N N N N N N -44.709 -6.848  17.220 1.449  -3.318 0.574  H22 A1IOR 27 
A1IOR H10 H5  H 0 1 N N N N N N -42.621 -9.931  15.071 2.688  1.634  -0.866 H10 A1IOR 28 
A1IOR H13 H6  H 0 1 N N N N N N -41.808 -8.215  19.200 -0.502 -0.303 1.535  H13 A1IOR 29 
A1IOR H14 H7  H 0 1 N N N N N N -41.493 -6.961  17.952 0.754  -1.443 2.077  H14 A1IOR 30 
A1IOR H16 H8  H 0 1 N N N N N N -41.744 -5.955  20.161 -0.697 -1.087 -1.462 H16 A1IOR 31 
A1IOR H15 H9  H 0 1 N N N N N N -43.366 -5.245  20.464 -1.829 -2.434 -1.192 H15 A1IOR 32 
A1IOR H18 H10 H 0 1 N N N N N N -38.960 -3.092  16.643 -5.534 1.339  -2.116 H18 A1IOR 33 
A1IOR H19 H11 H 0 1 N N N N N N -39.676 -0.715  15.630 -6.604 3.042  -0.394 H19 A1IOR 34 
A1IOR H12 H12 H 0 1 N N N N N N -43.427 -8.661  16.911 1.330  -0.565 -0.568 H12 A1IOR 35 
A1IOR H17 H13 H 0 1 N N N N N N -43.071 -3.820  18.639 -2.268 -0.453 0.785  H17 A1IOR 36 
A1IOR H5  H14 H 0 1 N N N N N N -42.109 -14.653 18.001 6.340  1.606  0.479  H5  A1IOR 37 
A1IOR H6  H15 H 0 1 N N N N N N -43.643 -14.112 17.239 6.789  2.298  -1.099 H6  A1IOR 38 
A1IOR H7  H16 H 0 1 N N N N N N -42.206 -14.457 16.218 5.268  2.786  -0.313 H7  A1IOR 39 
A1IOR H20 H17 H 0 1 N N N N N N -42.074 -0.319  16.401 -5.209 2.825  1.726  H20 A1IOR 40 
A1IOR H2  H18 H 0 1 N N N N N N -41.950 -12.803 19.473 5.702  -1.111 -2.022 H2  A1IOR 41 
A1IOR H3  H19 H 0 1 N N N N N N -42.049 -11.106 18.892 6.925  0.145  -2.330 H3  A1IOR 42 
A1IOR H1  H20 H 0 1 N N N N N N -43.517 -12.142 18.894 6.789  -0.587 -0.713 H1  A1IOR 43 
A1IOR H4  H21 H 0 1 N N N N N N -41.005 -12.573 17.208 4.730  1.203  -2.079 H4  A1IOR 44 
A1IOR H11 H22 H 0 1 N N N N N N -40.033 -10.673 15.502 4.097  2.086  1.633  H11 A1IOR 45 
A1IOR H23 H23 H 0 1 N N N N N N -45.846 -5.965  19.947 -1.213 -4.443 -0.556 H23 A1IOR 46 
A1IOR H24 H24 H 0 1 N N N N N N -46.305 -7.412  18.988 -0.167 -5.152 0.749  H24 A1IOR 47 
A1IOR H26 H25 H 0 1 N N N N N N -44.293 -8.641  19.729 -0.649 -3.291 2.270  H26 A1IOR 48 
A1IOR H25 H26 H 0 1 N N N N N N -44.102 -7.372  20.987 -2.169 -3.141 1.286  H25 A1IOR 49 
# 
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 
A1IOR O1  C5  SING N N 1  
A1IOR C5  C4  SING N N 2  
A1IOR C5  C6  SING N N 3  
A1IOR C4  C2  SING N N 4  
A1IOR C13 N3  SING Y N 5  
A1IOR C13 C12 DOUB Y N 6  
A1IOR N3  N4  SING Y N 7  
A1IOR C12 C11 SING Y N 8  
A1IOR C6  N1  SING N N 9  
A1IOR C6  O2  DOUB N N 10 
A1IOR C3  C2  SING N N 11 
A1IOR N1  C7  SING N N 12 
A1IOR C2  C1  SING N N 13 
A1IOR N4  C11 DOUB Y N 14 
A1IOR C11 C10 SING N N 15 
A1IOR C14 C8  SING N N 16 
A1IOR C14 C15 SING N N 17 
A1IOR C10 O3  DOUB N N 18 
A1IOR C10 N2  SING N N 19 
A1IOR C7  C8  SING N N 20 
A1IOR N2  C9  SING N N 21 
A1IOR C8  C9  SING N N 22 
A1IOR C8  C16 SING N N 23 
A1IOR C15 C16 SING N N 24 
A1IOR C4  H9  SING N N 25 
A1IOR C4  H8  SING N N 26 
A1IOR C14 H21 SING N N 27 
A1IOR C14 H22 SING N N 28 
A1IOR C5  H10 SING N N 29 
A1IOR C7  H13 SING N N 30 
A1IOR C7  H14 SING N N 31 
A1IOR C9  H16 SING N N 32 
A1IOR C9  H15 SING N N 33 
A1IOR C12 H18 SING N N 34 
A1IOR C13 H19 SING N N 35 
A1IOR N1  H12 SING N N 36 
A1IOR N2  H17 SING N N 37 
A1IOR C3  H5  SING N N 38 
A1IOR C3  H6  SING N N 39 
A1IOR C3  H7  SING N N 40 
A1IOR N3  H20 SING N N 41 
A1IOR C1  H2  SING N N 42 
A1IOR C1  H3  SING N N 43 
A1IOR C1  H1  SING N N 44 
A1IOR C2  H4  SING N N 45 
A1IOR O1  H11 SING N N 46 
A1IOR C15 H23 SING N N 47 
A1IOR C15 H24 SING N N 48 
A1IOR C16 H26 SING N N 49 
A1IOR C16 H25 SING N N 50 
# 
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 
A1IOR InChI            InChI                1.06  "InChI=1S/C16H26N4O3/c1-11(2)8-13(21)15(23)18-10-16(5-3-6-16)9-17-14(22)12-4-7-19-20-12/h4,7,11,13,21H,3,5-6,8-10H2,1-2H3,(H,17,22)(H,18,23)(H,19,20)/t13-/m0/s1" 
A1IOR InChIKey         InChI                1.06  KRVZBIVUDPLYIR-ZDUSSCGKSA-N                                                                                                                                       
A1IOR SMILES_CANONICAL CACTVS               3.385 "CC(C)C[C@H](O)C(=O)NCC1(CCC1)CNC(=O)c2cc[nH]n2"                                                                                                                  
A1IOR SMILES           CACTVS               3.385 "CC(C)C[CH](O)C(=O)NCC1(CCC1)CNC(=O)c2cc[nH]n2"                                                                                                                   
A1IOR SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(C)C[C@@H](C(=O)NCC1(CCC1)CNC(=O)c2cc[nH]n2)O"                                                                                                                 
A1IOR SMILES           "OpenEye OEToolkits" 2.0.7 "CC(C)CC(C(=O)NCC1(CCC1)CNC(=O)c2cc[nH]n2)O"                                                                                                                      
# 
_pdbx_chem_comp_identifier.comp_id           A1IOR 
_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        "~{N}-[[1-[[[(2~{S})-4-methyl-2-oxidanyl-pentanoyl]amino]methyl]cyclobutyl]methyl]-1~{H}-pyrazole-3-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 
A1IOR "Create component" 2024-09-16 PDBE 
A1IOR "Initial release"  2025-05-07 RCSB 
# 
