data_A1LVE
# 
_chem_comp.id                                    A1LVE 
_chem_comp.name                                  "(3S,6S)-3-(2-methylpropyl)-6-[(2S)-4-oxidanylbutan-2-yl]piperazine-2,5-dione" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 H22 N2 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-12-20 
_chem_comp.pdbx_modified_date                    2025-05-23 
_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                        242.315 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1LVE 
_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        8XHQ 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
_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 
A1LVE C02  C1  C 0 1 N N S N N N 50.532 -19.447 46.517 1.001  -1.225 -0.440 C02  A1LVE 1  
A1LVE C03  C2  C 0 1 N N N N N N 51.305 -19.228 45.219 -0.178 -1.806 0.281  C03  A1LVE 2  
A1LVE C05  C3  C 0 1 N N S N N N 53.484 -20.059 46.277 -1.750 -0.257 -0.791 C05  A1LVE 3  
A1LVE C06  C4  C 0 1 N N N N N N 52.565 -20.851 47.211 -0.663 -0.039 -1.799 C06  A1LVE 4  
A1LVE C07  C5  C 0 1 N N S N N N 50.529 -18.177 47.385 1.749  -0.280 0.502  C07  A1LVE 5  
A1LVE C08  C6  C 0 1 N N N N N N 49.956 -16.998 46.622 2.229  -1.058 1.729  C08  A1LVE 6  
A1LVE C09  C7  C 0 1 N N N N N N 49.703 -18.395 48.677 2.954  0.318  -0.227 C09  A1LVE 7  
A1LVE C10  C8  C 0 1 N N N N N N 48.226 -18.721 48.343 3.629  1.356  0.671  C10  A1LVE 8  
A1LVE C11  C9  C 0 1 N N N N N N 54.170 -18.889 47.017 -1.939 1.023  0.027  C11  A1LVE 9  
A1LVE C12  C10 C 0 1 N N N N N N 55.328 -19.384 47.936 -3.105 0.839  0.999  C12  A1LVE 10 
A1LVE C13  C11 C 0 1 N N N N N N 56.405 -20.116 47.124 -3.203 2.061  1.915  C13  A1LVE 11 
A1LVE C14  C12 C 0 1 N N N N N N 56.009 -18.168 48.597 -4.408 0.687  0.211  C14  A1LVE 12 
A1LVE N01  N1  N 0 1 N N N N N N 51.127 -20.527 47.288 0.584  -0.487 -1.625 N01  A1LVE 13 
A1LVE N04  N2  N 0 1 N N N N N N 52.727 -19.553 45.152 -1.424 -1.354 0.110  N04  A1LVE 14 
A1LVE O15  O1  O 0 1 N N N N N N 53.038 -21.723 47.859 -0.926 0.568  -2.816 O15  A1LVE 15 
A1LVE O16  O2  O 0 1 N N N N N N 50.754 -18.801 44.250 0.007  -2.724 1.052  O16  A1LVE 16 
A1LVE O17  O3  O 0 1 N N N N N N 48.100 -20.104 48.023 4.755  1.914  -0.009 O17  A1LVE 17 
A1LVE H021 H1  H 0 0 N N N N N N 49.491 -19.702 46.268 1.669  -2.033 -0.740 H021 A1LVE 18 
A1LVE H051 H2  H 0 0 N N N N N N 54.269 -20.737 45.911 -2.679 -0.488 -1.312 H051 A1LVE 19 
A1LVE H071 H3  H 0 0 N N N N N N 51.566 -17.945 47.670 1.081  0.521  0.818  H071 A1LVE 20 
A1LVE H081 H4  H 0 0 N N N N N N 49.966 -16.105 47.264 2.762  -0.384 2.400  H081 A1LVE 21 
A1LVE H082 H5  H 0 0 N N N N N N 50.565 -16.811 45.725 1.370  -1.483 2.248  H082 A1LVE 22 
A1LVE H083 H6  H 0 0 N N N N N N 48.922 -17.223 46.323 2.897  -1.859 1.413  H083 A1LVE 23 
A1LVE H091 H7  H 0 0 N N N N N N 50.137 -19.232 49.244 3.664  -0.474 -0.465 H091 A1LVE 24 
A1LVE H092 H8  H 0 0 N N N N N N 49.740 -17.480 49.287 2.621  0.796  -1.148 H092 A1LVE 25 
A1LVE H101 H9  H 0 0 N N N N N N 47.594 -18.488 49.213 2.919  2.148  0.909  H101 A1LVE 26 
A1LVE H102 H10 H 0 0 N N N N N N 47.903 -18.116 47.483 3.962  0.878  1.592  H102 A1LVE 27 
A1LVE H112 H11 H 0 0 N N N N N N 54.580 -18.189 46.274 -1.028 1.234  0.587  H112 A1LVE 28 
A1LVE H111 H12 H 0 0 N N N N N N 53.422 -18.371 47.635 -2.153 1.854  -0.645 H111 A1LVE 29 
A1LVE H121 H13 H 0 0 N N N N N N 54.924 -20.052 48.711 -2.939 -0.054 1.602  H121 A1LVE 30 
A1LVE H132 H14 H 0 0 N N N N N N 57.207 -20.453 47.797 -4.067 1.955  2.572  H132 A1LVE 31 
A1LVE H131 H15 H 0 0 N N N N N N 55.957 -20.987 46.623 -2.297 2.137  2.517  H131 A1LVE 32 
A1LVE H133 H16 H 0 0 N N N N N N 56.823 -19.433 46.369 -3.314 2.961  1.310  H133 A1LVE 33 
A1LVE H141 H17 H 0 0 N N N N N N 56.827 -18.513 49.246 -4.338 -0.183 -0.441 H141 A1LVE 34 
A1LVE H143 H18 H 0 0 N N N N N N 56.414 -17.506 47.817 -5.239 0.557  0.905  H143 A1LVE 35 
A1LVE H142 H19 H 0 0 N N N N N N 55.271 -17.617 49.198 -4.574 1.581  -0.391 H142 A1LVE 36 
A1LVE H011 H20 H 0 0 N N N N N N 50.542 -21.069 47.891 1.241  -0.313 -2.318 H011 A1LVE 37 
A1LVE H041 H21 H 0 0 N N N N N N 53.203 -19.419 44.283 -2.143 -1.776 0.607  H041 A1LVE 38 
A1LVE H171 H22 H 0 0 N N N N N N 47.193 -20.301 47.819 5.233  2.582  0.502  H171 A1LVE 39 
# 
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 
A1LVE N01 C02  SING N N 1  
A1LVE N01 C06  SING N N 2  
A1LVE C02 C03  SING N N 3  
A1LVE C02 C07  SING N N 4  
A1LVE C03 N04  SING N N 5  
A1LVE C03 O16  DOUB N N 6  
A1LVE N04 C05  SING N N 7  
A1LVE C05 C06  SING N N 8  
A1LVE C05 C11  SING N N 9  
A1LVE C06 O15  DOUB N N 10 
A1LVE C07 C08  SING N N 11 
A1LVE C07 C09  SING N N 12 
A1LVE C09 C10  SING N N 13 
A1LVE C10 O17  SING N N 14 
A1LVE C11 C12  SING N N 15 
A1LVE C12 C13  SING N N 16 
A1LVE C12 C14  SING N N 17 
A1LVE C02 H021 SING N N 18 
A1LVE C05 H051 SING N N 19 
A1LVE C07 H071 SING N N 20 
A1LVE C08 H081 SING N N 21 
A1LVE C08 H082 SING N N 22 
A1LVE C08 H083 SING N N 23 
A1LVE C09 H091 SING N N 24 
A1LVE C09 H092 SING N N 25 
A1LVE C10 H101 SING N N 26 
A1LVE C10 H102 SING N N 27 
A1LVE C11 H112 SING N N 28 
A1LVE C11 H111 SING N N 29 
A1LVE C12 H121 SING N N 30 
A1LVE C13 H132 SING N N 31 
A1LVE C13 H131 SING N N 32 
A1LVE C13 H133 SING N N 33 
A1LVE C14 H141 SING N N 34 
A1LVE C14 H143 SING N N 35 
A1LVE C14 H142 SING N N 36 
A1LVE N01 H011 SING N N 37 
A1LVE N04 H041 SING N N 38 
A1LVE O17 H171 SING N N 39 
# 
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 
A1LVE InChI            InChI                1.06  "InChI=1S/C12H22N2O3/c1-7(2)6-9-11(16)14-10(12(17)13-9)8(3)4-5-15/h7-10,15H,4-6H2,1-3H3,(H,13,17)(H,14,16)" 
A1LVE InChIKey         InChI                1.06  PBPDVGRYZDBSCX-UHFFFAOYSA-N                                                                                 
A1LVE SMILES_CANONICAL CACTVS               3.385 "CC(C)C[C@@H]1NC(=O)[C@@H](NC1=O)[C@@H](C)CCO"                                                              
A1LVE SMILES           CACTVS               3.385 "CC(C)C[CH]1NC(=O)[CH](NC1=O)[CH](C)CCO"                                                                    
A1LVE SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@@H](CCO)[C@H]1C(=O)N[C@H](C(=O)N1)CC(C)C"                                                              
A1LVE SMILES           "OpenEye OEToolkits" 2.0.7 "CC(C)CC1C(=O)NC(C(=O)N1)C(C)CCO"                                                                           
# 
_pdbx_chem_comp_identifier.comp_id           A1LVE 
_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        "(3~{S},6~{S})-3-(2-methylpropyl)-6-[(2~{S})-4-oxidanylbutan-2-yl]piperazine-2,5-dione" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1LVE "Create component" 2023-12-20 PDBJ 
A1LVE "Initial release"  2025-05-28 RCSB 
# 
