data_ZZU
# 
_chem_comp.id                                    ZZU 
_chem_comp.name                                  "(2S,3S)-3-HYDROXYARGININE" 
_chem_comp.type                                  "L-PEPTIDE LINKING" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C6 H14 N4 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2009-03-02 
_chem_comp.pdbx_modified_date                    2023-11-03 
_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                        190.200 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     ZZU 
_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        2WBP 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_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 
ZZU O    OXT  O 0 1 N N N Y N Y 12.965 6.406  20.709 3.993  -0.400 1.043  OXT  ZZU 1  
ZZU C    C    C 0 1 N N N Y N Y 12.367 6.007  19.722 3.416  0.068  0.090  C    ZZU 2  
ZZU OXT  O    O 0 1 N N N Y N Y 12.429 4.804  19.389 3.900  1.164  -0.515 O    ZZU 3  
ZZU CA   CA   C 0 1 N N S Y N N 11.646 7.055  18.873 2.158  -0.582 -0.424 CA   ZZU 4  
ZZU N    N    N 0 1 N N N Y Y N 11.497 6.456  17.544 2.096  -1.972 0.049  N    ZZU 5  
ZZU CB   CB   C 0 1 N N S N N N 10.267 7.536  19.415 0.939  0.186  0.092  CB   ZZU 6  
ZZU OB   OB   O 0 1 N N N N N N 9.573  6.351  19.823 0.999  1.538  -0.368 OB   ZZU 7  
ZZU CG   CG   C 0 1 N N N N N N 10.203 8.581  20.568 -0.339 -0.474 -0.429 CG   ZZU 8  
ZZU CD   CD   C 0 1 N N N N N N 10.138 10.082 20.184 -1.557 0.217  0.186  CD   ZZU 9  
ZZU NE   NE   N 0 1 N N N N N N 9.079  11.000 20.697 -2.781 -0.416 -0.313 NE   ZZU 10 
ZZU CZ   CZ   C 0 1 N N N N N N 8.833  11.313 21.985 -4.009 0.040  0.103  CZ   ZZU 11 
ZZU NH2  NH2  N 0 1 N N N N N N 9.468  10.764 23.001 -4.085 1.034  0.943  NH2  ZZU 12 
ZZU NH1  NH1  N 0 1 N N N N N N 7.880  12.176 22.315 -5.158 -0.554 -0.365 NH1  ZZU 13 
ZZU HXT  H    H 0 1 N N N Y N Y 12.979 4.333  20.004 4.712  1.544  -0.152 H    ZZU 14 
ZZU HA   HA   H 0 1 N N N Y N N 12.250 7.975  18.878 2.161  -0.569 -1.514 HA   ZZU 15 
ZZU H2   HN1  H 0 1 N N N Y Y N 11.463 7.179  16.854 2.092  -2.011 1.058  HN1  ZZU 16 
ZZU H    HN2  H 0 1 N N N Y Y N 12.275 5.856  17.360 1.294  -2.449 -0.334 HN2  ZZU 17 
ZZU HB   HB   H 0 1 N N N N N N 9.826  8.106  18.584 0.936  0.173  1.182  HB   ZZU 18 
ZZU HC   HC   H 0 1 N N N N N N 9.419  5.797  19.067 1.005  1.625  -1.331 HC   ZZU 19 
ZZU HG1C HG1C H 0 0 N N N N N N 9.292  8.362  21.145 -0.378 -0.382 -1.515 HG1C ZZU 20 
ZZU HG2C HG2C H 0 0 N N N N N N 11.158 8.469  21.102 -0.341 -1.529 -0.153 HG2C ZZU 21 
ZZU HD1C HD1C H 0 0 N N N N N N 11.088 10.512 20.533 -1.518 0.125  1.271  HD1C ZZU 22 
ZZU HD2C HD2C H 0 0 N N N N N N 9.906  10.037 19.110 -1.555 1.271  -0.090 HD2C ZZU 23 
ZZU HE   HE   H 0 1 N N N N N N 8.489  11.428 20.013 -2.724 -1.156 -0.938 HE   ZZU 24 
ZZU HH2  HH2  H 0 1 N N N N N N 9.142  11.129 23.873 -4.952 1.355  1.237  HH2  ZZU 25 
ZZU HH11 HH11 H 0 0 N N N N N N 7.426  12.544 21.503 -5.101 -1.294 -0.990 HH11 ZZU 26 
ZZU HH12 HH12 H 0 0 N N N N N N 7.646  12.426 23.255 -6.024 -0.233 -0.071 HH12 ZZU 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 
ZZU O   C    DOUB N N 1  
ZZU C   OXT  SING N N 2  
ZZU C   CA   SING N N 3  
ZZU CA  N    SING N N 4  
ZZU CA  CB   SING N N 5  
ZZU CB  OB   SING N N 6  
ZZU CB  CG   SING N N 7  
ZZU CG  CD   SING N N 8  
ZZU CD  NE   SING N N 9  
ZZU NE  CZ   SING N N 10 
ZZU CZ  NH2  DOUB N N 11 
ZZU CZ  NH1  SING N N 12 
ZZU OXT HXT  SING N N 13 
ZZU CA  HA   SING N N 14 
ZZU N   H2   SING N N 15 
ZZU N   H    SING N N 16 
ZZU CB  HB   SING N N 17 
ZZU OB  HC   SING N N 18 
ZZU CG  HG1C SING N N 19 
ZZU CG  HG2C SING N N 20 
ZZU CD  HD1C SING N N 21 
ZZU CD  HD2C SING N N 22 
ZZU NE  HE   SING N N 23 
ZZU NH2 HH2  SING N N 24 
ZZU NH1 HH11 SING N N 25 
ZZU NH1 HH12 SING N N 26 
# 
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 
ZZU SMILES           ACDLabs              10.04 "O=C(O)C(N)C(O)CCNC(=[N@H])N"                                                                          
ZZU SMILES_CANONICAL CACTVS               3.352 "N[C@@H]([C@@H](O)CCNC(N)=N)C(O)=O"                                                                    
ZZU SMILES           CACTVS               3.352 "N[CH]([CH](O)CCNC(N)=N)C(O)=O"                                                                        
ZZU SMILES_CANONICAL "OpenEye OEToolkits" 1.6.1 "C(CNC(=N)N)[C@@H]([C@@H](C(=O)O)N)O"                                                                  
ZZU SMILES           "OpenEye OEToolkits" 1.6.1 "C(CNC(=N)N)C(C(C(=O)O)N)O"                                                                            
ZZU InChI            InChI                1.03  "InChI=1S/C6H14N4O3/c7-4(5(12)13)3(11)1-2-10-6(8)9/h3-4,11H,1-2,7H2,(H,12,13)(H4,8,9,10)/t3-,4-/m0/s1" 
ZZU InChIKey         InChI                1.03  VIDUVSPOWYVZIC-IMJSIDKUSA-N                                                                            
# 
loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
ZZU "SYSTEMATIC NAME" ACDLabs              10.04 "(2S,3S)-2-amino-5-carbamimidamido-3-hydroxypentanoic acid (non-preferred name)" 
ZZU "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "(2S,3S)-2-amino-5-carbamimidamido-3-hydroxy-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 
ZZU "Create component"  2009-03-02 EBI  
ZZU "Modify descriptor" 2011-06-04 RCSB 
ZZU "Modify name"       2013-05-02 EBI  
ZZU "Modify backbone"   2023-11-03 PDBE 
# 
