data_A1L7K
# 
_chem_comp.id                                    A1L7K 
_chem_comp.name                                  "(2~{S})-2-azanyl-3-[(3~{S})-2-oxidanylidenepiperidin-3-yl]propanoic acid" 
_chem_comp.type                                  "L-peptide linking" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C8 H14 N2 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         " (S)-2-amino-3-((S)-2-oxopiperidin-3-yl)propanoic acid" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-02-06 
_chem_comp.pdbx_modified_date                    2025-08-15 
_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                        186.208 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1L7K 
_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        9KGJ 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
_chem_comp.pdbx_pcm                              Y 
# 
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 
A1L7K CA  C1  C 0 1 N N S N Y N 8.449  18.049 28.418 -1.645 0.417  0.374  CA  A1L7K 1  
A1L7K CB  C2  C 0 1 N N N N N N 7.322  17.818 27.377 -0.533 -0.457 -0.210 CB  A1L7K 2  
A1L7K C   C3  C 0 1 N N N N Y N 9.004  16.753 29.055 -2.942 0.118  -0.333 C   A1L7K 3  
A1L7K CG  C4  C 0 1 N N S N N N 6.991  19.183 26.667 0.806  -0.065 0.418  CG  A1L7K 4  
A1L7K CD1 C5  C 0 1 N N N N N N 6.460  20.167 27.628 1.164  1.364  0.002  CD1 A1L7K 5  
A1L7K CE1 C6  C 0 1 N N N N N N 5.691  21.260 27.019 2.618  1.636  0.406  CE1 A1L7K 6  
A1L7K CF  C7  C 0 1 N N N N N N 4.447  20.798 26.365 3.536  0.760  -0.447 CF  A1L7K 7  
A1L7K CD2 C8  C 0 1 N N N N N N 5.972  18.826 25.526 1.872  -1.015 -0.047 CD2 A1L7K 8  
A1L7K N   N1  N 0 1 N N N Y Y N 9.656  18.562 27.770 -1.791 0.131  1.807  N   A1L7K 9  
A1L7K NE2 N2  N 0 1 N N N N N N 4.697  19.618 25.430 3.095  -0.628 -0.410 NE2 A1L7K 10 
A1L7K OD2 O1  O 0 1 N N N N N N 6.168  17.936 24.777 1.607  -2.198 -0.094 OD2 A1L7K 11 
A1L7K OXT O2  O 0 1 N Y N N Y Y 10.229 17.044 29.702 -3.192 0.661  -1.535 OXT A1L7K 12 
A1L7K H1  H1  H 0 1 N N N N N N 8.098  18.734 29.204 -1.390 1.468  0.237  H1  A1L7K 13 
A1L7K H2  H2  H 0 1 N N N N N N 6.423  17.439 27.885 -0.743 -1.504 0.006  H2  A1L7K 14 
A1L7K H3  H3  H 0 1 N N N N N N 7.656  17.085 26.628 -0.484 -0.311 -1.289 H3  A1L7K 15 
A1L7K H6  H6  H 0 1 N N N N N N 7.912  19.570 26.206 0.726  -0.117 1.504  H6  A1L7K 16 
A1L7K H7  H7  H 0 1 N N N N N N 5.804  19.638 28.335 1.058  1.469  -1.078 H7  A1L7K 17 
A1L7K H8  H8  H 0 1 N N N N N N 7.308  20.606 28.174 0.504  2.069  0.506  H8  A1L7K 18 
A1L7K H9  H9  H 0 1 N N N N N N 6.321  21.754 26.264 2.854  2.687  0.237  H9  A1L7K 19 
A1L7K H10 H10 H 0 1 N N N N N N 5.426  21.982 27.805 2.756  1.396  1.461  H10 A1L7K 20 
A1L7K H11 H11 H 0 1 N N N N N N 4.022  21.629 25.783 3.519  1.117  -1.477 H11 A1L7K 21 
A1L7K H12 H12 H 0 1 N N N N N N 3.731  20.491 27.141 4.554  0.823  -0.062 H12 A1L7K 22 
A1L7K H13 H13 H 0 1 N N N Y N N 10.369 18.704 28.457 -2.475 0.741  2.230  H13 A1L7K 23 
A1L7K H14 H14 H 0 1 N Y N Y N N 9.975  17.902 27.090 -2.027 -0.838 1.960  H14 A1L7K 24 
A1L7K H16 H16 H 0 1 N N N N N N 4.008  19.370 24.749 3.732  -1.314 -0.667 H16 A1L7K 25 
A1L7K H17 H17 H 0 1 N Y N N N Y 10.145 16.871 30.632 -4.037 0.440  -1.949 H17 A1L7K 26 
A1L7K O   O   O 0 1 N N N N Y Y 7.971  16.262 30.074 -3.757 -0.610 0.182  O   A1L7K 27 
# 
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 
A1L7K OD2 CD2 DOUB N N 1  
A1L7K NE2 CD2 SING N N 2  
A1L7K NE2 CF  SING N N 3  
A1L7K CD2 CG  SING N N 4  
A1L7K CF  CE1 SING N N 5  
A1L7K CG  CB  SING N N 6  
A1L7K CG  CD1 SING N N 7  
A1L7K CE1 CD1 SING N N 8  
A1L7K CB  CA  SING N N 9  
A1L7K N   CA  SING N N 10 
A1L7K CA  C   SING N N 11 
A1L7K C   OXT SING N N 12 
A1L7K CA  H1  SING N N 13 
A1L7K CB  H2  SING N N 14 
A1L7K CB  H3  SING N N 15 
A1L7K CG  H6  SING N N 16 
A1L7K CD1 H7  SING N N 17 
A1L7K CD1 H8  SING N N 18 
A1L7K CE1 H9  SING N N 19 
A1L7K CE1 H10 SING N N 20 
A1L7K CF  H11 SING N N 21 
A1L7K CF  H12 SING N N 22 
A1L7K N   H13 SING N N 23 
A1L7K N   H14 SING N N 24 
A1L7K NE2 H16 SING N N 25 
A1L7K OXT H17 SING N N 26 
A1L7K C   O   DOUB N N 27 
# 
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 
A1L7K InChI            InChI                1.06  "InChI=1S/C8H14N2O3/c9-6(8(12)13)4-5-2-1-3-10-7(5)11/h5-6H,1-4,9H2,(H,10,11)(H,12,13)/t5-,6-/m0/s1" 
A1L7K InChIKey         InChI                1.06  OVWKHGGFYXIBGJ-WDSKDSINSA-N                                                                         
A1L7K SMILES_CANONICAL CACTVS               3.385 "N[C@@H](C[C@@H]1CCCNC1=O)C(O)=O"                                                                   
A1L7K SMILES           CACTVS               3.385 "N[CH](C[CH]1CCCNC1=O)C(O)=O"                                                                       
A1L7K SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C1C[C@H](C(=O)NC1)C[C@@H](C(=O)O)N"                                                                
A1L7K SMILES           "OpenEye OEToolkits" 2.0.7 "C1CC(C(=O)NC1)CC(C(=O)O)N"                                                                         
# 
_pdbx_chem_comp_identifier.comp_id           A1L7K 
_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        "(2~{S})-2-azanyl-3-[(3~{S})-2-oxidanylidenepiperidin-3-yl]propanoic acid" 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      A1L7K 
_pdbx_chem_comp_synonyms.name         " (S)-2-amino-3-((S)-2-oxopiperidin-3-yl)propanoic acid" 
_pdbx_chem_comp_synonyms.provenance   AUTHOR 
_pdbx_chem_comp_synonyms.type         ? 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            A1L7K 
_pdbx_chem_comp_pcm.modified_residue_id                ? 
_pdbx_chem_comp_pcm.type                               None 
_pdbx_chem_comp_pcm.category                           "Non-standard residue" 
_pdbx_chem_comp_pcm.position                           "Amino-acid side chain and backbone" 
_pdbx_chem_comp_pcm.polypeptide_position               "Any position" 
_pdbx_chem_comp_pcm.comp_id_linking_atom               ? 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom   ? 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession     ? 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession      ? 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1L7K "Create component" 2025-02-06 PDBJ 
A1L7K "Modify PCM"       2025-02-07 PDBJ 
A1L7K "Initial release"  2025-08-20 RCSB 
# 
