data_A1LVG
# 
_chem_comp.id                                    A1LVG 
_chem_comp.name                                  "(3~{S},6~{S})-3-(2-methyl-2-oxidanyl-propyl)-6-[(2~{S})-4-oxidanylbutan-2-yl]piperazine-2,5-dione" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 H22 N2 O4" 
_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                        258.314 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1LVG 
_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        8XHX 
_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 
A1LVG C02  C1  C 0 1 N N S N N N -2.350 -4.588 -13.957 1.208  -0.934 -0.915 C02  A1LVG 1  
A1LVG C03  C2  C 0 1 N N N N N N -2.235 -3.348 -14.825 -0.018 -1.712 -0.543 C03  A1LVG 2  
A1LVG C05  C3  C 0 1 N N S N N N -2.489 -1.733 -12.833 -1.507 0.183  -0.998 C05  A1LVG 3  
A1LVG C06  C4  C 0 1 N N N N N N -2.327 -2.962 -11.946 -0.359 0.744  -1.782 C06  A1LVG 4  
A1LVG C09  C5  C 0 1 N N N N N N -3.911 -1.185 -12.651 -1.732 1.045  0.245  C09  A1LVG 5  
A1LVG C10  C6  C 0 1 N N S N N N -3.617 -5.371 -14.328 1.907  -0.458 0.360  C10  A1LVG 6  
A1LVG C11  C7  C 0 1 N N N N N N -4.010 0.350  -12.593 -2.979 0.556  0.986  C11  A1LVG 7  
A1LVG C12  C8  C 0 1 N N N N N N -3.487 0.997  -13.873 -3.276 1.493  2.158  C12  A1LVG 8  
A1LVG C14  C9  C 0 1 N N N N N N -3.264 0.919  -11.393 -4.171 0.546  0.026  C14  A1LVG 9  
A1LVG C15  C10 C 0 1 N N N N N N -3.615 -6.704 -13.564 2.304  -1.670 1.206  C15  A1LVG 10 
A1LVG C16  C11 C 0 1 N N N N N N -4.861 -4.545 -14.023 3.159  0.338  -0.011 C16  A1LVG 11 
A1LVG C17  C12 C 0 1 N N N N N N -6.160 -5.275 -14.407 3.789  0.918  1.257  C17  A1LVG 12 
A1LVG N01  N1  N 0 1 N N N N N N -2.271 -4.317 -12.520 0.871  0.223  -1.734 N01  A1LVG 13 
A1LVG N04  N2  N 0 1 N N N N N N -2.282 -2.017 -14.256 -1.247 -1.189 -0.587 N04  A1LVG 14 
A1LVG O07  O1  O 0 1 N N N N N N -2.231 -2.793 -10.768 -0.554 1.709  -2.490 O07  A1LVG 15 
A1LVG O08  O2  O 0 1 N N N N N N -2.065 -3.490 -16.005 0.112  -2.865 -0.187 O08  A1LVG 16 
A1LVG O13  O3  O 0 1 N N N N N N -5.361 0.678  -12.461 -2.752 -0.766 1.478  O13  A1LVG 17 
A1LVG O18  O4  O 0 1 N N N N N N -6.191 -5.577 -15.770 4.959  1.661  0.910  O18  A1LVG 18 
A1LVG H021 H1  H 0 0 N N N N N N -1.498 -5.234 -14.215 1.885  -1.580 -1.474 H021 A1LVG 19 
A1LVG H051 H2  H 0 0 N N N N N N -1.773 -0.965 -12.505 -2.405 0.206  -1.616 H051 A1LVG 20 
A1LVG H091 H3  H 0 0 N N N N N N -4.523 -1.536 -13.495 -0.866 0.968  0.902  H091 A1LVG 21 
A1LVG H092 H4  H 0 0 N N N N N N -4.316 -1.590 -11.712 -1.871 2.084  -0.053 H092 A1LVG 22 
A1LVG H101 H5  H 0 0 N N N N N N -3.592 -5.586 -15.406 1.229  0.176  0.931  H101 A1LVG 23 
A1LVG H123 H6  H 0 0 N N N N N N -3.574 2.091  -13.794 -3.449 2.501  1.783  H123 A1LVG 24 
A1LVG H121 H7  H 0 0 N N N N N N -2.432 0.723  -14.018 -4.164 1.144  2.686  H121 A1LVG 25 
A1LVG H122 H8  H 0 0 N N N N N N -4.078 0.644  -14.730 -2.427 1.500  2.842  H122 A1LVG 26 
A1LVG H142 H9  H 0 0 N N N N N N -3.359 2.015  -11.388 -3.959 -0.121 -0.809 H142 A1LVG 27 
A1LVG H141 H10 H 0 0 N N N N N N -3.693 0.510  -10.467 -5.059 0.198  0.554  H141 A1LVG 28 
A1LVG H143 H11 H 0 0 N N N N N N -2.201 0.643  -11.458 -4.343 1.555  -0.349 H143 A1LVG 29 
A1LVG H151 H12 H 0 0 N N N N N N -4.519 -7.276 -13.821 2.802  -1.332 2.114  H151 A1LVG 30 
A1LVG H152 H13 H 0 0 N N N N N N -2.723 -7.284 -13.842 1.412  -2.237 1.470  H152 A1LVG 31 
A1LVG H153 H14 H 0 0 N N N N N N -3.602 -6.506 -12.482 2.982  -2.305 0.635  H153 A1LVG 32 
A1LVG H162 H15 H 0 0 N N N N N N -4.884 -4.327 -12.945 3.875  -0.320 -0.504 H162 A1LVG 33 
A1LVG H161 H16 H 0 0 N N N N N N -4.806 -3.602 -14.587 2.888  1.149  -0.686 H161 A1LVG 34 
A1LVG H172 H17 H 0 0 N N N N N N -6.229 -6.210 -13.832 3.073  1.576  1.750  H172 A1LVG 35 
A1LVG H171 H18 H 0 0 N N N N N N -7.018 -4.631 -14.164 4.061  0.106  1.932  H171 A1LVG 36 
A1LVG H011 H19 H 0 0 N N N N N N -2.174 -5.092 -11.896 1.570  0.633  -2.268 H011 A1LVG 37 
A1LVG H041 H20 H 0 0 N N N N N N -2.166 -1.240 -14.875 -1.998 -1.748 -0.333 H041 A1LVG 38 
A1LVG H131 H21 H 0 0 N N N N N N -5.456 1.622  -12.422 -3.503 -1.141 1.959  H131 A1LVG 39 
A1LVG H181 H22 H 0 0 N N N N N N -7.002 -6.026 -15.977 5.411  2.059  1.667  H181 A1LVG 40 
# 
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 
A1LVG N01 C02  SING N N 1  
A1LVG C06 N01  SING N N 2  
A1LVG C02 C03  SING N N 3  
A1LVG C02 C10  SING N N 4  
A1LVG C03 N04  SING N N 5  
A1LVG C03 O08  DOUB N N 6  
A1LVG N04 C05  SING N N 7  
A1LVG C05 C06  SING N N 8  
A1LVG C05 C09  SING N N 9  
A1LVG C06 O07  DOUB N N 10 
A1LVG C09 C11  SING N N 11 
A1LVG C10 C15  SING N N 12 
A1LVG C10 C16  SING N N 13 
A1LVG C11 C12  SING N N 14 
A1LVG C11 O13  SING N N 15 
A1LVG C11 C14  SING N N 16 
A1LVG C16 C17  SING N N 17 
A1LVG C17 O18  SING N N 18 
A1LVG C02 H021 SING N N 19 
A1LVG C05 H051 SING N N 20 
A1LVG C09 H091 SING N N 21 
A1LVG C09 H092 SING N N 22 
A1LVG C10 H101 SING N N 23 
A1LVG C12 H123 SING N N 24 
A1LVG C12 H121 SING N N 25 
A1LVG C12 H122 SING N N 26 
A1LVG C14 H142 SING N N 27 
A1LVG C14 H141 SING N N 28 
A1LVG C14 H143 SING N N 29 
A1LVG C15 H151 SING N N 30 
A1LVG C15 H152 SING N N 31 
A1LVG C15 H153 SING N N 32 
A1LVG C16 H162 SING N N 33 
A1LVG C16 H161 SING N N 34 
A1LVG C17 H172 SING N N 35 
A1LVG C17 H171 SING N N 36 
A1LVG N01 H011 SING N N 37 
A1LVG N04 H041 SING N N 38 
A1LVG O13 H131 SING N N 39 
A1LVG O18 H181 SING N N 40 
# 
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 
A1LVG InChI            InChI                1.06  "InChI=1S/C12H22N2O4/c1-7(4-5-15)9-11(17)13-8(10(16)14-9)6-12(2,3)18/h7-9,15,18H,4-6H2,1-3H3,(H,13,17)(H,14,16)/t7-,8+,9?/m1/s1" 
A1LVG InChIKey         InChI                1.06  BJPOUTJDLWKJCE-WGTSGOJVSA-N                                                                                                      
A1LVG SMILES_CANONICAL CACTVS               3.385 "C[C@@H](CCO)[C@@H]1NC(=O)[C@H](CC(C)(C)O)NC1=O"                                                                                 
A1LVG SMILES           CACTVS               3.385 "C[CH](CCO)[CH]1NC(=O)[CH](CC(C)(C)O)NC1=O"                                                                                      
A1LVG SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@@H](CCO)[C@H]1C(=O)N[C@H](C(=O)N1)CC(C)(C)O"                                                                                
A1LVG SMILES           "OpenEye OEToolkits" 2.0.7 "CC(CCO)C1C(=O)NC(C(=O)N1)CC(C)(C)O"                                                                                             
# 
_pdbx_chem_comp_identifier.comp_id           A1LVG 
_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-methyl-2-oxidanyl-propyl)-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 
A1LVG "Create component" 2023-12-20 PDBJ 
A1LVG "Initial release"  2025-05-28 RCSB 
# 
