data_ZKO
# 
_chem_comp.id                                    ZKO 
_chem_comp.name                                  N-SUCCINYL-GLUTAMINE 
_chem_comp.type                                  "L-PEPTIDE LINKING" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C9 H14 N2 O6" 
_chem_comp.mon_nstd_parent_comp_id               GLN 
_chem_comp.pdbx_synonyms                         "5-azanyl-5-oxidanylidene-2-[(4-oxidanyl-4-oxidanylidene-butanoyl)amino]pentanoic acid" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-01-22 
_chem_comp.pdbx_modified_date                    2024-09-27 
_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                        246.217 
_chem_comp.one_letter_code                       Q 
_chem_comp.three_letter_code                     ZKO 
_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        ? 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_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 
ZKO NE2  NE2  N 0 1 N N N N N N 4.538  -1.676 0.913  4.126  3.143  -0.400 NE2  ZKO 1  
ZKO CD   CD   C 0 1 N N N N N N 3.739  -1.012 1.738  3.884  1.875  -0.013 CD   ZKO 2  
ZKO OE1  OE1  O 0 1 N N N N N N 3.641  -1.298 2.936  4.691  1.287  0.675  OE1  ZKO 3  
ZKO CG   CG   C 0 1 N N N N N N 2.945  0.126  1.133  2.610  1.189  -0.433 CG   ZKO 4  
ZKO CB   CB   C 0 1 N N N N N N 1.730  -0.346 0.337  2.584  -0.231 0.136  CB   ZKO 5  
ZKO CA   CA   C 0 1 N N S N Y N 0.807  0.790  -0.127 1.291  -0.928 -0.292 CA   ZKO 6  
ZKO N    N    N 0 1 N N N Y Y N -0.512 0.321  -0.518 0.145  -0.247 0.316  N    ZKO 7  
ZKO C5   C5   C 0 1 N N N N N N -1.610 1.092  -0.634 -1.069 -0.320 -0.266 C5   ZKO 8  
ZKO O2   O2   O 0 1 N N N N N N -1.592 2.306  -0.404 -1.212 -0.951 -1.291 O2   ZKO 9  
ZKO C6   C6   C 0 1 N N N N N N -2.882 0.398  -1.067 -2.247 0.381  0.359  C6   ZKO 10 
ZKO C7   C7   C 0 1 N N N N N N -3.584 -0.259 0.098  -3.495 0.139  -0.493 C7   ZKO 11 
ZKO C8   C8   C 0 1 N N N N N N -4.917 -0.845 -0.266 -4.673 0.840  0.131  C8   ZKO 12 
ZKO O3   O3   O 0 1 N N N N N N -4.827 -2.006 -0.862 -5.882 0.767  -0.448 O3   ZKO 13 
ZKO O4   O4   O 0 1 N N N N N N -5.981 -0.300 -0.034 -4.530 1.469  1.153  O4   ZKO 14 
ZKO C    C    C 0 1 N N N N Y Y 1.446  1.558  -1.281 1.320  -2.364 0.164  C    ZKO 15 
ZKO OXT  OXT  O 0 1 N Y N N Y Y 2.082  2.627  -0.872 2.289  -3.186 -0.268 OXT  ZKO 16 
ZKO O    O    O 0 1 N N N N Y Y 1.370  1.204  -2.434 0.471  -2.776 0.919  O    ZKO 17 
ZKO HE21 HE21 H 0 0 N N N N N N 5.088  -2.438 1.255  4.945  3.585  -0.129 HE21 ZKO 18 
ZKO HE22 HE22 H 0 0 N N N N N N 4.590  -1.415 -0.051 3.482  3.613  -0.953 HE22 ZKO 19 
ZKO HG2  HG2  H 0 1 N N N N N N 2.598  0.781  1.946  1.754  1.748  -0.055 HG2  ZKO 20 
ZKO HG3  HG3  H 0 1 N N N N N N 3.605  0.694  0.461  2.563  1.145  -1.521 HG3  ZKO 21 
ZKO HB2  HB2  H 0 1 N N N N N N 2.088  -0.886 -0.552 3.440  -0.790 -0.243 HB2  ZKO 22 
ZKO HB3  HB3  H 0 1 N N N N N N 1.146  -1.029 0.971  2.631  -0.188 1.224  HB3  ZKO 23 
ZKO HA   HA   H 0 1 N N N N Y N 0.694  1.489  0.715  1.201  -0.893 -1.377 HA   ZKO 24 
ZKO H    H    H 0 1 N N N Y Y N -0.612 -0.654 -0.717 0.260  0.258  1.136  H    ZKO 25 
ZKO H9   H9   H 0 1 N N N N N N -3.557 1.140  -1.518 -2.412 -0.010 1.363  H9   ZKO 26 
ZKO H10  H10  H 0 1 N N N N N N -2.632 -0.371 -1.813 -2.046 1.451  0.414  H10  ZKO 27 
ZKO H11  H11  H 0 1 N N N N N N -2.942 -1.065 0.483  -3.330 0.530  -1.497 H11  ZKO 28 
ZKO H12  H12  H 0 1 N N N N N N -3.737 0.495  0.884  -3.696 -0.931 -0.548 H12  ZKO 29 
ZKO H13  H13  H 0 1 N N N N N N -5.698 -2.325 -1.068 -6.608 1.233  -0.010 H13  ZKO 30 
ZKO HXT  HXT  H 0 1 N Y N N Y Y 2.468  3.071  -1.618 2.266  -4.098 0.051  HXT  ZKO 31 
# 
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 
ZKO NE2 CD   SING N N 1  
ZKO CD  OE1  DOUB N N 2  
ZKO CD  CG   SING N N 3  
ZKO CG  CB   SING N N 4  
ZKO CB  CA   SING N N 5  
ZKO CA  N    SING N N 6  
ZKO N   C5   SING N N 7  
ZKO C5  O2   DOUB N N 8  
ZKO C5  C6   SING N N 9  
ZKO C6  C7   SING N N 10 
ZKO C7  C8   SING N N 11 
ZKO C8  O3   SING N N 12 
ZKO C8  O4   DOUB N N 13 
ZKO CA  C    SING N N 14 
ZKO C   OXT  SING N N 15 
ZKO C   O    DOUB N N 16 
ZKO NE2 HE21 SING N N 17 
ZKO NE2 HE22 SING N N 18 
ZKO CG  HG2  SING N N 19 
ZKO CG  HG3  SING N N 20 
ZKO CB  HB2  SING N N 21 
ZKO CB  HB3  SING N N 22 
ZKO CA  HA   SING N N 23 
ZKO N   H    SING N N 24 
ZKO C6  H9   SING N N 25 
ZKO C6  H10  SING N N 26 
ZKO C7  H11  SING N N 27 
ZKO C7  H12  SING N N 28 
ZKO O3  H13  SING N N 29 
ZKO OXT HXT  SING N N 30 
# 
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 
ZKO InChI            InChI                1.06  "InChI=1S/C9H14N2O6/c10-6(12)2-1-5(9(16)17)11-7(13)3-4-8(14)15/h5H,1-4H2,(H2,10,12)(H,11,13)(H,14,15)(H,16,17)/t5-/m0/s1" 
ZKO InChIKey         InChI                1.06  RLYZAJHMBJUMAP-YFKPBYRVSA-N                                                                                               
ZKO SMILES_CANONICAL CACTVS               3.385 "NC(=O)CC[C@H](NC(=O)CCC(O)=O)C(O)=O"                                                                                     
ZKO SMILES           CACTVS               3.385 "NC(=O)CC[CH](NC(=O)CCC(O)=O)C(O)=O"                                                                                      
ZKO SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C(CC(=O)N)C(C(=O)O)NC(=O)CCC(=O)O"                                                                                       
ZKO SMILES           "OpenEye OEToolkits" 2.0.7 "C(CC(=O)N)C(C(=O)O)NC(=O)CCC(=O)O"                                                                                       
# 
_pdbx_chem_comp_identifier.comp_id           ZKO 
_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        "5-azanyl-5-oxidanylidene-2-[(4-oxidanyl-4-oxidanylidene-butanoyl)amino]pentanoic acid" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
ZKO "Create component"   2024-02-14 PDBE 
ZKO "Modify descriptor"  2024-02-14 PDBE 
ZKO "Other modification" 2024-02-14 PDBE 
ZKO "Initial release"    2024-04-24 RCSB 
ZKO "Modify PCM"         2024-09-27 PDBE 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      ZKO 
_pdbx_chem_comp_synonyms.name         "5-azanyl-5-oxidanylidene-2-[(4-oxidanyl-4-oxidanylidene-butanoyl)amino]pentanoic acid" 
_pdbx_chem_comp_synonyms.provenance   PDB 
_pdbx_chem_comp_synonyms.type         ? 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            ZKO 
_pdbx_chem_comp_pcm.modified_residue_id                GLN 
_pdbx_chem_comp_pcm.type                               Succinylation 
_pdbx_chem_comp_pcm.category                           "Named protein modification" 
_pdbx_chem_comp_pcm.position                           "Amino-acid backbone" 
_pdbx_chem_comp_pcm.polypeptide_position               N-terminal 
_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      ? 
# 
