data_J8W
# 
_chem_comp.id                                    J8W 
_chem_comp.name                                  "(2~{S})-2-azanyl-3-(3-oxidanyl-3-oxidanylidene-propanoyl)oxy-propanoic acid" 
_chem_comp.type                                  "L-peptide linking" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C6 H9 N O6" 
_chem_comp.mon_nstd_parent_comp_id               SER 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2019-02-11 
_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                        191.139 
_chem_comp.one_letter_code                       S 
_chem_comp.three_letter_code                     J8W 
_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        6QL9 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
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 
J8W N   N   N 0 1 N N N Y Y N 89.655 -78.248 20.184 2.435  1.816  -0.392 N   J8W 1  
J8W CA  CA  C 0 1 N N S Y N N 89.428 -78.931 21.449 2.352  0.562  0.368  CA  J8W 2  
J8W CB  CB  C 0 1 N N N N N N 90.057 -78.087 22.571 1.088  -0.198 -0.038 CB  J8W 3  
J8W OG  OG  O 0 1 N N N N N N 89.098 -77.693 23.577 -0.083 0.566  0.353  OG  J8W 4  
J8W C   C   C 0 1 N N N Y N Y 87.943 -79.299 21.575 3.564  -0.285 0.073  C   J8W 5  
J8W O   O   O 0 1 N N N Y N Y 87.483 -80.209 20.900 4.214  -0.083 -0.925 O   J8W 6  
J8W C1  C1  C 0 1 N N N N N N 89.563 -78.001 26.037 -2.542 0.770  0.443  C1  J8W 7  
J8W C2  C2  C 0 1 N N N N N N 89.281 -77.067 24.898 -1.282 0.034  0.067  C2  J8W 8  
J8W C3  C3  C 0 1 N N N N N N 88.674 -79.215 25.904 -3.741 -0.035 0.014  C3  J8W 9  
J8W O7  O7  O 0 1 N N N N N N 89.122 -75.864 25.075 -1.350 -1.035 -0.492 O7  J8W 10 
J8W O8  O8  O 0 1 N N N N N N 87.450 -79.081 26.080 -4.979 0.428  0.247  O8  J8W 11 
J8W O9  O9  O 0 1 N N N N N N 89.103 -80.351 25.548 -3.588 -1.098 -0.541 O9  J8W 12 
J8W H   H1  H 0 1 N N N Y Y N 90.623 -78.009 20.103 2.470  1.636  -1.385 H1  J8W 13 
J8W H2  H2  H 0 1 N Y N Y Y N 89.396 -78.850 19.429 1.667  2.429  -0.163 H2  J8W 14 
J8W HA  H4  H 0 1 N N N Y N N 89.986 -79.879 21.419 2.315  0.785  1.434  H4  J8W 15 
J8W H5  H5  H 0 1 N N N N N N 90.850 -78.677 23.053 1.082  -0.343 -1.118 H5  J8W 16 
J8W H6  H6  H 0 1 N N N N N N 90.493 -77.180 22.127 1.071  -1.168 0.459  H6  J8W 17 
J8W H8  H8  H 0 1 N N N N N N 90.618 -78.311 26.008 -2.569 0.915  1.523  H8  J8W 18 
J8W H9  H9  H 0 1 N N N N N N 89.356 -77.494 26.991 -2.558 1.740  -0.054 H9  J8W 19 
J8W H10 H10 H 0 1 N N N N N N 87.013 -79.906 25.907 -5.717 -0.124 -0.046 H10 J8W 20 
J8W OXT OXT O 0 1 N Y N Y N Y 87.186 -78.551 22.388 3.920  -1.263 0.920  OXT J8W 21 
J8W HXT H3  H 0 1 N Y N Y N Y 86.284 -78.845 22.341 4.705  -1.780 0.689  H3  J8W 22 
# 
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 
J8W N   CA  SING N N 1  
J8W O   C   DOUB N N 2  
J8W CA  C   SING N N 3  
J8W CA  CB  SING N N 4  
J8W CB  OG  SING N N 5  
J8W OG  C2  SING N N 6  
J8W C2  O7  DOUB N N 7  
J8W C2  C1  SING N N 8  
J8W O9  C3  DOUB N N 9  
J8W C3  C1  SING N N 10 
J8W C3  O8  SING N N 11 
J8W N   H   SING N N 12 
J8W N   H2  SING N N 13 
J8W CA  HA  SING N N 14 
J8W CB  H5  SING N N 15 
J8W CB  H6  SING N N 16 
J8W C1  H8  SING N N 17 
J8W C1  H9  SING N N 18 
J8W O8  H10 SING N N 19 
J8W C   OXT SING N N 20 
J8W OXT HXT SING N N 21 
# 
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 
J8W InChI            InChI                1.03  "InChI=1S/C6H9NO6/c7-3(6(11)12)2-13-5(10)1-4(8)9/h3H,1-2,7H2,(H,8,9)(H,11,12)/t3-/m0/s1" 
J8W InChIKey         InChI                1.03  IAJQGHDQMBZRHZ-VKHMYHEASA-N                                                              
J8W SMILES_CANONICAL CACTVS               3.385 "N[C@@H](COC(=O)CC(O)=O)C(O)=O"                                                          
J8W SMILES           CACTVS               3.385 "N[CH](COC(=O)CC(O)=O)C(O)=O"                                                            
J8W SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C([C@@H](C(=O)O)N)OC(=O)CC(=O)O"                                                        
J8W SMILES           "OpenEye OEToolkits" 2.0.7 "C(C(C(=O)O)N)OC(=O)CC(=O)O"                                                             
# 
_pdbx_chem_comp_identifier.comp_id           J8W 
_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-oxidanyl-3-oxidanylidene-propanoyl)oxy-propanoic 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 
J8W "Create component" 2019-02-11 RCSB 
J8W "Initial release"  2020-03-18 RCSB 
J8W "Modify backbone"  2023-11-03 PDBE 
# 
