data_A1EBP
# 
_chem_comp.id                                    A1EBP 
_chem_comp.name                                  "(3~{S},8~{a}~{S})-3-(2-methylpropyl)-2,3,6,7,8,8~{a}-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione" 
_chem_comp.type                                  peptide-like 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C11 H18 N2 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "Cyclo(L-Leu-L-Pro)" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-09-09 
_chem_comp.pdbx_modified_date                    2025-05-16 
_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                        210.273 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1EBP 
_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        9JES 
_chem_comp.pdbx_subcomponent_list                "LEU PRO" 
_chem_comp.pdbx_processing_site                  PDBC 
_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 
A1EBP N04 N2  N 0 1 N N N N N N 3.280  18.888 -5.482 0.456  1.120  0.113  N    LEU 1  
A1EBP C09 C8  C 0 1 N N S N N N 2.087  18.657 -4.750 0.878  -0.208 -0.333 CA   LEU 2  
A1EBP C10 C1  C 0 1 N N N N N N 0.865  18.130 -5.502 -0.223 -1.210 -0.072 C    LEU 3  
A1EBP O01 O1  O 0 1 N N N N N N -0.268 18.401 -5.137 0.032  -2.364 0.202  O    LEU 4  
A1EBP C12 C10 C 0 1 N N N N N N 1.669  20.007 -4.107 2.137  -0.625 0.431  CB   LEU 5  
A1EBP C13 C2  C 0 1 N N N N N N 2.666  20.414 -2.921 3.284  0.323  0.078  CG   LEU 6  
A1EBP C15 C3  C 0 1 N N N N N N 3.137  19.200 -2.212 4.500  -0.002 0.948  CD1  LEU 7  
A1EBP C14 C11 C 0 1 N N N N N N 3.866  21.220 -3.493 3.653  0.152  -1.397 CD2  LEU 8  
A1EBP N03 N1  N 0 1 N N N N N N 1.089  17.268 -6.686 -1.499 -0.779 -0.154 N    PRO 9  
A1EBP C05 C4  C 0 1 N N S N N N 2.349  16.996 -6.988 -1.863 0.595  -0.562 CA   PRO 10 
A1EBP C11 C9  C 0 1 N N N N N N 3.484  18.072 -6.643 -0.823 1.528  0.007  C    PRO 11 
A1EBP O02 O2  O 0 1 N N N N N N 4.446  18.167 -7.297 -1.137 2.645  0.359  O    PRO 12 
A1EBP C06 C5  C 0 1 N N N N N N 2.303  16.710 -8.587 -3.222 0.852  0.132  CB   PRO 13 
A1EBP C08 C7  C 0 1 N N N N N N 0.960  15.932 -8.748 -3.903 -0.538 0.004  CG   PRO 14 
A1EBP C07 C6  C 0 1 N N N N N N 0.134  16.462 -7.769 -2.721 -1.521 0.160  CD   PRO 15 
A1EBP H18 H18 H 0 1 N N N N N N 3.943  19.583 -5.203 1.113  1.720  0.500  H2   LEU 16 
A1EBP H12 H12 H 0 1 N N N N N N 2.300  17.956 -3.930 1.095  -0.179 -1.401 HA   LEU 17 
A1EBP H13 H13 H 0 1 N N N N N N 1.687  20.792 -4.877 1.943  -0.579 1.502  HB2  LEU 18 
A1EBP H14 H14 H 0 1 N N N N N N 0.650  19.912 -3.703 2.409  -1.644 0.154  HB3  LEU 19 
A1EBP H1  H1  H 0 1 N N N N N N 2.115  21.058 -2.220 2.974  1.352  0.258  HG   LEU 20 
A1EBP H2  H2  H 0 1 N N N N N N 3.820  19.491 -1.400 5.345  0.612  0.637  HD11 LEU 21 
A1EBP H3  H3  H 0 1 N N N N N N 2.274  18.664 -1.790 4.266  0.206  1.992  HD12 LEU 22 
A1EBP H4  H4  H 0 1 N N N N N N 3.666  18.544 -2.919 4.756  -1.056 0.836  HD13 LEU 23 
A1EBP H15 H15 H 0 1 N N N N N N 4.546  21.496 -2.674 2.787  0.384  -2.017 HD21 LEU 24 
A1EBP H16 H16 H 0 1 N N N N N N 4.406  20.603 -4.226 4.471  0.828  -1.648 HD22 LEU 25 
A1EBP H17 H17 H 0 1 N N N N N N 3.495  22.131 -3.984 3.964  -0.877 -1.577 HD23 LEU 26 
A1EBP H5  H5  H 0 1 N N N N N N 2.657  16.052 -6.514 -1.931 0.684  -1.646 HA   PRO 27 
A1EBP H6  H6  H 0 1 N N N N N N 3.159  16.097 -8.907 -3.082 1.124  1.178  HB2  PRO 28 
A1EBP H7  H7  H 0 1 N N N N N N 2.290  17.649 -9.159 -3.792 1.617  -0.396 HB3  PRO 29 
A1EBP H10 H10 H 0 1 N N N N N N 0.533  16.096 -9.748 -4.633 -0.684 0.800  HG2  PRO 30 
A1EBP H11 H11 H 0 1 N N N N N N 1.113  14.855 -8.587 -4.371 -0.650 -0.974 HG3  PRO 31 
A1EBP H8  H8  H 0 1 N N N N N N -0.586 17.158 -8.223 -2.838 -2.354 -0.533 HD2  PRO 32 
A1EBP H9  H9  H 0 1 N N N N N N -0.409 15.653 -7.259 -2.678 -1.890 1.185  HD3  PRO 33 
# 
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 
A1EBP C08 C06 SING N N 1  
A1EBP C08 C07 SING N N 2  
A1EBP C06 C05 SING N N 3  
A1EBP C07 N03 SING N N 4  
A1EBP O02 C11 DOUB N N 5  
A1EBP C05 N03 SING N N 6  
A1EBP C05 C11 SING N N 7  
A1EBP N03 C10 SING N N 8  
A1EBP C11 N04 SING N N 9  
A1EBP C10 O01 DOUB N N 10 
A1EBP C10 C09 SING N N 11 
A1EBP N04 C09 SING N N 12 
A1EBP C09 C12 SING N N 13 
A1EBP C12 C13 SING N N 14 
A1EBP C14 C13 SING N N 15 
A1EBP C13 C15 SING N N 16 
A1EBP C13 H1  SING N N 17 
A1EBP C15 H2  SING N N 18 
A1EBP C15 H3  SING N N 19 
A1EBP C15 H4  SING N N 20 
A1EBP C05 H5  SING N N 21 
A1EBP C06 H6  SING N N 22 
A1EBP C06 H7  SING N N 23 
A1EBP C07 H8  SING N N 24 
A1EBP C07 H9  SING N N 25 
A1EBP C08 H10 SING N N 26 
A1EBP C08 H11 SING N N 27 
A1EBP C09 H12 SING N N 28 
A1EBP C12 H13 SING N N 29 
A1EBP C12 H14 SING N N 30 
A1EBP C14 H15 SING N N 31 
A1EBP C14 H16 SING N N 32 
A1EBP C14 H17 SING N N 33 
A1EBP N04 H18 SING N N 34 
# 
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 
A1EBP InChI            InChI                1.06  "InChI=1S/C11H18N2O2/c1-7(2)6-8-11(15)13-5-3-4-9(13)10(14)12-8/h7-9H,3-6H2,1-2H3,(H,12,14)/t8-,9-/m0/s1" 
A1EBP InChIKey         InChI                1.06  SZJNCZMRZAUNQT-IUCAKERBSA-N                                                                              
A1EBP SMILES_CANONICAL CACTVS               3.385 "CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C1=O"                                                                    
A1EBP SMILES           CACTVS               3.385 "CC(C)C[CH]1NC(=O)[CH]2CCCN2C1=O"                                                                        
A1EBP SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(C)C[C@H]1C(=O)N2CCC[C@H]2C(=O)N1"                                                                    
A1EBP SMILES           "OpenEye OEToolkits" 2.0.7 "CC(C)CC1C(=O)N2CCCC2C(=O)N1"                                                                            
# 
_pdbx_chem_comp_identifier.comp_id           A1EBP 
_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},8~{a}~{S})-3-(2-methylpropyl)-2,3,6,7,8,8~{a}-hexahydropyrrolo[1,2-a]pyrazine-1,4-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 
A1EBP "Create component" 2024-09-09 PDBC 
A1EBP "Initial release"  2025-05-21 RCSB 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      A1EBP 
_pdbx_chem_comp_synonyms.name         "Cyclo(L-Leu-L-Pro)" 
_pdbx_chem_comp_synonyms.provenance   AUTHOR 
_pdbx_chem_comp_synonyms.type         ? 
# 
