data_A1LVH
# 
_chem_comp.id                                    A1LVH 
_chem_comp.name                                  "(3~{S},6~{S})-3-[(2~{S})-butan-2-yl]-6-(2-methylpropyl)piperazine-2,5-dione" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 H22 N2 O2" 
_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                        226.315 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1LVH 
_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        8XHY 
_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 
A1LVH C11  C1  C 0 1 N N N N N N -15.224 -19.947 24.723 -1.790 0.006  -0.827 C11  A1LVH 1  
A1LVH C14  C2  C 0 1 N N N N N N -13.853 -18.409 26.118 -3.266 1.826  -1.694 C14  A1LVH 2  
A1LVH C02  C3  C 0 1 N N S N N N -14.950 -20.220 20.390 1.529  -0.402 0.825  C02  A1LVH 3  
A1LVH C03  C4  C 0 1 N N N N N N -15.401 -18.957 21.086 0.489  0.359  1.591  C03  A1LVH 4  
A1LVH C05  C5  C 0 1 N N S N N N -14.477 -19.821 23.347 -1.359 -0.758 0.427  C05  A1LVH 5  
A1LVH C06  C6  C 0 1 N N N N N N -14.350 -21.198 22.679 -0.340 -1.789 0.047  C06  A1LVH 6  
A1LVH C07  C7  C 0 1 N N S N N N -15.954 -20.640 19.289 2.083  0.489  -0.288 C07  A1LVH 7  
A1LVH C08  C8  C 0 1 N N N N N N -15.221 -21.550 18.168 2.711  1.742  0.325  C08  A1LVH 8  
A1LVH C09  C9  C 0 1 N N N N N N -17.099 -21.394 19.932 3.145  -0.280 -1.076 C09  A1LVH 9  
A1LVH C10  C10 C 0 1 N N N N N N -17.977 -20.660 21.072 3.609  0.564  -2.265 C10  A1LVH 10 
A1LVH C12  C11 C 0 1 N N N N N N -15.247 -18.575 25.466 -2.920 0.975  -0.470 C12  A1LVH 11 
A1LVH C13  C12 C 0 1 N N N N N N -16.363 -18.575 26.540 -4.154 0.181  -0.036 C13  A1LVH 12 
A1LVH N01  N1  N 0 1 N N N N N N -14.596 -21.317 21.323 0.972  -1.612 0.236  N01  A1LVH 13 
A1LVH N04  N2  N 0 1 N N N N N N -15.151 -18.814 22.458 -0.822 0.185  1.399  N04  A1LVH 14 
A1LVH O15  O1  O 0 1 N N N N N N -14.025 -22.186 23.313 -0.720 -2.827 -0.451 O15  A1LVH 15 
A1LVH O16  O2  O 0 1 N N N N N N -15.947 -18.061 20.446 0.853  1.166  2.421  O16  A1LVH 16 
A1LVH H112 H1  H 0 0 N N N N N N -16.258 -20.278 24.544 -0.942 0.566  -1.220 H112 A1LVH 17 
A1LVH H111 H2  H 0 0 N N N N N N -14.705 -20.688 25.349 -2.140 -0.700 -1.580 H111 A1LVH 18 
A1LVH H141 H3  H 0 0 N N N N N N -13.812 -17.452 26.659 -3.587 1.178  -2.509 H141 A1LVH 19 
A1LVH H143 H4  H 0 0 N N N N N N -13.677 -19.236 26.822 -4.070 2.516  -1.440 H143 A1LVH 20 
A1LVH H142 H5  H 0 0 N N N N N N -13.079 -18.421 25.336 -2.387 2.391  -2.003 H142 A1LVH 21 
A1LVH H021 H6  H 0 0 N N N N N N -14.023 -19.957 19.859 2.340  -0.676 1.500  H021 A1LVH 22 
A1LVH H051 H7  H 0 0 N N N N N N -13.460 -19.460 23.561 -2.228 -1.256 0.857  H051 A1LVH 23 
A1LVH H071 H8  H 0 0 N N N N N N -16.342 -19.737 18.796 1.273  0.779  -0.958 H071 A1LVH 24 
A1LVH H083 H9  H 0 0 N N N N N N -15.949 -21.838 17.395 3.105  2.377  -0.468 H083 A1LVH 25 
A1LVH H081 H10 H 0 0 N N N N N N -14.405 -20.976 17.706 1.954  2.290  0.887  H081 A1LVH 26 
A1LVH H082 H11 H 0 0 N N N N N N -14.811 -22.455 18.641 3.520  1.452  0.995  H082 A1LVH 27 
A1LVH H092 H12 H 0 0 N N N N N N -17.791 -21.679 19.126 3.995  -0.493 -0.428 H092 A1LVH 28 
A1LVH H091 H13 H 0 0 N N N N N N -16.673 -22.301 20.387 2.721  -1.217 -1.439 H091 A1LVH 29 
A1LVH H102 H14 H 0 0 N N N N N N -18.761 -21.344 21.429 4.366  0.016  -2.826 H102 A1LVH 30 
A1LVH H103 H15 H 0 0 N N N N N N -17.325 -20.379 21.912 2.759  0.776  -2.913 H103 A1LVH 31 
A1LVH H101 H16 H 0 0 N N N N N N -18.443 -19.757 20.651 4.033  1.500  -1.902 H101 A1LVH 32 
A1LVH H121 H17 H 0 0 N N N N N N -15.422 -17.764 24.744 -2.599 1.623  0.345  H121 A1LVH 33 
A1LVH H133 H18 H 0 0 N N N N N N -16.373 -17.605 27.059 -4.474 -0.467 -0.851 H133 A1LVH 34 
A1LVH H132 H19 H 0 0 N N N N N N -17.337 -18.742 26.057 -3.907 -0.425 0.836  H132 A1LVH 35 
A1LVH H131 H20 H 0 0 N N N N N N -16.172 -19.378 27.267 -4.958 0.871  0.218  H131 A1LVH 36 
A1LVH H011 H21 H 0 0 N N N N N N -14.528 -22.235 20.933 1.579  -2.320 -0.031 H011 A1LVH 37 
A1LVH H041 H22 H 0 0 N N N N N N -15.450 -17.961 22.886 -1.442 0.709  1.929  H041 A1LVH 38 
# 
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 
A1LVH N01 C02  SING N N 1  
A1LVH N01 C06  SING N N 2  
A1LVH C02 C03  SING N N 3  
A1LVH C02 C07  SING N N 4  
A1LVH C03 N04  SING N N 5  
A1LVH C03 O16  DOUB N N 6  
A1LVH N04 C05  SING N N 7  
A1LVH C05 C06  SING N N 8  
A1LVH C05 C11  SING N N 9  
A1LVH C06 O15  DOUB N N 10 
A1LVH C07 C08  SING N N 11 
A1LVH C07 C09  SING N N 12 
A1LVH C09 C10  SING N N 13 
A1LVH C11 C12  SING N N 14 
A1LVH C12 C13  SING N N 15 
A1LVH C12 C14  SING N N 16 
A1LVH C11 H112 SING N N 17 
A1LVH C11 H111 SING N N 18 
A1LVH C14 H141 SING N N 19 
A1LVH C14 H143 SING N N 20 
A1LVH C14 H142 SING N N 21 
A1LVH C02 H021 SING N N 22 
A1LVH C05 H051 SING N N 23 
A1LVH C07 H071 SING N N 24 
A1LVH C08 H083 SING N N 25 
A1LVH C08 H081 SING N N 26 
A1LVH C08 H082 SING N N 27 
A1LVH C09 H092 SING N N 28 
A1LVH C09 H091 SING N N 29 
A1LVH C10 H102 SING N N 30 
A1LVH C10 H103 SING N N 31 
A1LVH C10 H101 SING N N 32 
A1LVH C12 H121 SING N N 33 
A1LVH C13 H133 SING N N 34 
A1LVH C13 H132 SING N N 35 
A1LVH C13 H131 SING N N 36 
A1LVH N01 H011 SING N N 37 
A1LVH N04 H041 SING N N 38 
# 
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 
A1LVH InChI            InChI                1.06  "InChI=1S/C12H22N2O2/c1-5-8(4)10-12(16)13-9(6-7(2)3)11(15)14-10/h7-10H,5-6H2,1-4H3,(H,13,16)(H,14,15)/t8-,9-,10-/m0/s1" 
A1LVH InChIKey         InChI                1.06  CCMDAWLYCNFDFN-GUBZILKMSA-N                                                                                             
A1LVH SMILES_CANONICAL CACTVS               3.385 "CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC1=O"                                                                             
A1LVH SMILES           CACTVS               3.385 "CC[CH](C)[CH]1NC(=O)[CH](CC(C)C)NC1=O"                                                                                 
A1LVH SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)N1)CC(C)C"                                                                            
A1LVH SMILES           "OpenEye OEToolkits" 2.0.7 "CCC(C)C1C(=O)NC(C(=O)N1)CC(C)C"                                                                                        
# 
_pdbx_chem_comp_identifier.comp_id           A1LVH 
_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~{S})-butan-2-yl]-6-(2-methylpropyl)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 
A1LVH "Create component" 2023-12-20 PDBJ 
A1LVH "Initial release"  2025-05-28 RCSB 
# 
