data_SUJ
# 
_chem_comp.id                                    SUJ 
_chem_comp.name                                  "(2R,3R)-2-[(3S,6R)-3-AMINO-6-HYDROXY-2-OXOPIPERIDINYL]-3-HYDROXYBUTANOIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C9 H16 N2 O5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2003-07-31 
_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                        232.234 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     SUJ 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   Y 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1OKX 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
_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_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 
SUJ N    N    N 0 1 N N N Y Y N 96.621 -20.267 22.455 -2.182 1.521  -0.683 N    SUJ 1  
SUJ CA   CA   C 0 1 N N S Y N N 95.937 -20.281 23.754 -1.833 0.174  -1.133 CA   SUJ 2  
SUJ C1   C1   C 0 1 N N N Y N N 95.296 -18.907 24.007 -3.127 -0.564 -1.473 C1   SUJ 3  
SUJ O1   O1   O 0 1 N N N N N N 94.729 -18.338 23.076 -4.086 0.049  -1.952 O1   SUJ 4  
SUJ CB   CB   C 0 1 N N N N N N 96.894 -20.659 24.884 -0.971 -0.504 -0.077 CB   SUJ 5  
SUJ CG   CG   C 0 1 N N N N N N 96.233 -20.392 26.241 -0.762 -1.958 -0.465 CG   SUJ 6  
SUJ CD   CD   C 0 1 N N R N N N 96.077 -18.881 26.430 -2.110 -2.662 -0.509 CD   SUJ 7  
SUJ OD   OD   O 0 1 N N N N N N 97.372 -18.275 26.567 -2.622 -2.804 0.815  OD   SUJ 8  
SUJ N2   N2   N 0 1 N N N Y N N 95.360 -18.265 25.269 -3.108 -1.953 -1.313 N2   SUJ 9  
SUJ C2   C2   C 0 1 N N S Y N N 94.689 -16.955 25.417 -4.256 -2.740 -1.748 C2   SUJ 10 
SUJ C3   C3   C 0 1 N N R N N N 93.285 -17.150 25.998 -5.561 -2.327 -1.060 C3   SUJ 11 
SUJ C4   C4   C 0 1 N N N N N N 92.374 -17.851 24.995 -6.751 -3.174 -1.494 C4   SUJ 12 
SUJ O3   O3   O 0 1 N N N N N N 93.362 -17.897 27.208 -5.427 -2.414 0.358  O3   SUJ 13 
SUJ C    C    C 0 1 N N N Y N Y 95.534 -16.028 26.305 -4.360 -2.586 -3.255 C    SUJ 14 
SUJ O    O    O 0 1 N N N Y N Y 95.287 -15.911 27.505 -4.627 -1.545 -3.841 O    SUJ 15 
SUJ OXT  OXT  O 0 1 N Y N Y N Y ?      ?       ?      -4.166 -3.766 -3.901 OXT  SUJ 16 
SUJ H    HN1  H 0 1 N N N Y Y N 96.785 -21.235 22.143 -1.445 2.179  -0.566 HN1  SUJ 17 
SUJ H2   HN2  H 0 1 N Y N Y Y N 96.035 -19.778 21.764 -3.098 1.668  -0.319 HN2  SUJ 18 
SUJ HA   HA   H 0 1 N N N Y N N 95.148 -21.048 23.732 -1.266 0.256  -2.069 HA   SUJ 19 
SUJ HBC1 HBC1 H 0 0 N N N N N N 97.147 -21.727 24.806 -1.442 -0.444 0.913  HBC1 SUJ 20 
SUJ HBC2 HBC2 H 0 0 N N N N N N 97.808 -20.052 24.802 -0.001 0.001  -0.000 HBC2 SUJ 21 
SUJ HGC1 HGC1 H 0 0 N N N N N N 95.243 -20.872 26.270 -0.272 -2.015 -1.444 HGC1 SUJ 22 
SUJ HGC2 HGC2 H 0 0 N N N N N N 96.858 -20.805 27.047 -0.107 -2.439 0.270  HGC2 SUJ 23 
SUJ H0   H0   H 0 1 N N N N N N 95.475 -18.705 27.352 -1.983 -3.667 -0.927 H0   SUJ 24 
SUJ HD   HD   H 0 1 N N N N N N 97.275 -17.337 26.684 -3.127 -1.999 1.003  HD   SUJ 25 
SUJ H20  H2   H 0 1 N N N Y N N 94.589 -16.483 24.429 -4.005 -3.783 -1.521 H2   SUJ 26 
SUJ H3   H3   H 0 1 N N N N N N 92.854 -16.161 26.214 -5.779 -1.278 -1.290 H3   SUJ 27 
SUJ H4C1 H4C1 H 0 0 N N N N N N 92.475 -18.941 25.106 -6.623 -4.223 -1.207 H4C1 SUJ 28 
SUJ H4C2 H4C2 H 0 0 N N N N N N 91.330 -17.559 25.181 -6.902 -3.121 -2.576 H4C2 SUJ 29 
SUJ H4C3 H4C3 H 0 0 N N N N N N 92.660 -17.559 23.974 -7.664 -2.827 -0.997 H4C3 SUJ 30 
SUJ HB   HB   H 0 1 N N N N N N 92.448 -18.097 27.532 -5.053 -1.570 0.651  HB   SUJ 31 
SUJ HXT  HXT  H 0 1 N Y N Y N Y 0.522  0.573   0.548  -4.254 -3.728 -4.877 HXT  SUJ 32 
# 
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 
SUJ N   CA   SING N N 1  
SUJ N   H    SING N N 2  
SUJ N   H2   SING N N 3  
SUJ CA  C1   SING N N 4  
SUJ CA  CB   SING N N 5  
SUJ CA  HA   SING N N 6  
SUJ C1  O1   DOUB N N 7  
SUJ C1  N2   SING N N 8  
SUJ CB  CG   SING N N 9  
SUJ CB  HBC1 SING N N 10 
SUJ CB  HBC2 SING N N 11 
SUJ CG  CD   SING N N 12 
SUJ CG  HGC1 SING N N 13 
SUJ CG  HGC2 SING N N 14 
SUJ CD  OD   SING N N 15 
SUJ CD  N2   SING N N 16 
SUJ CD  H0   SING N N 17 
SUJ OD  HD   SING N N 18 
SUJ N2  C2   SING N N 19 
SUJ C2  C3   SING N N 20 
SUJ C2  C    SING N N 21 
SUJ C2  H20  SING N N 22 
SUJ C3  C4   SING N N 23 
SUJ C3  O3   SING N N 24 
SUJ C3  H3   SING N N 25 
SUJ C4  H4C1 SING N N 26 
SUJ C4  H4C2 SING N N 27 
SUJ C4  H4C3 SING N N 28 
SUJ O3  HB   SING N N 29 
SUJ C   O    DOUB N N 30 
SUJ C   OXT  SING N N 31 
SUJ OXT HXT  SING N N 32 
# 
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 
SUJ SMILES           ACDLabs              10.04 "O=C(O)C(N1C(=O)C(N)CCC1O)C(O)C"                                                                                      
SUJ SMILES_CANONICAL CACTVS               3.341 "C[C@@H](O)[C@H](N1[C@H](O)CC[C@H](N)C1=O)C(O)=O"                                                                     
SUJ SMILES           CACTVS               3.341 "C[CH](O)[CH](N1[CH](O)CC[CH](N)C1=O)C(O)=O"                                                                          
SUJ SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C[C@H]([C@@H](C(=O)O)N1[C@@H](CC[C@@H](C1=O)N)O)O"                                                                   
SUJ SMILES           "OpenEye OEToolkits" 1.5.0 "CC(C(C(=O)O)N1C(CCC(C1=O)N)O)O"                                                                                      
SUJ InChI            InChI                1.03  "InChI=1S/C9H16N2O5/c1-4(12)7(9(15)16)11-6(13)3-2-5(10)8(11)14/h4-7,12-13H,2-3,10H2,1H3,(H,15,16)/t4-,5+,6-,7+/m1/s1" 
SUJ InChIKey         InChI                1.03  ODVCESWVBOFPFP-UCROKIRRSA-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 
SUJ "SYSTEMATIC NAME" ACDLabs              10.04 "(2S,3R)-2-[(3S,6R)-3-amino-6-hydroxy-2-oxopiperidin-1-yl]-3-hydroxybutanoic acid"   
SUJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S,3R)-2-[(3S,6R)-3-amino-6-hydroxy-2-oxo-piperidin-1-yl]-3-hydroxy-butanoic 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 
SUJ "Create component"  2003-07-31 EBI  
SUJ "Modify descriptor" 2011-06-04 RCSB 
SUJ "Modify backbone"   2023-11-03 PDBE 
SUJ "Modify PCM"        2024-09-27 PDBE 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            SUJ 
_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      ? 
# 
