data_A1JPL
# 
_chem_comp.id                                    A1JPL 
_chem_comp.name                                  "(3R)-4-amino-3-thiobutyric acid" 
_chem_comp.type                                  "L-peptide linking" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C4 H9 N O2 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "(3~{R})-4-azanyl-3-sulfanyl-butanoic acid" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-09-17 
_chem_comp.pdbx_modified_date                    2026-06-12 
_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                        135.185 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1JPL 
_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        9SMN 
_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 
A1JPL C   C1  C 0 1 N N N N Y Y 194.292 224.111 202.048 1.844  0.220  -0.105 C4  A1JPL 1  
A1JPL N   N1  N 0 1 N N N Y Y N 193.756 227.496 200.279 -3.058 0.560  -0.453 N1  A1JPL 2  
A1JPL C2  C2  C 0 1 N N N N Y N 195.213 224.186 200.860 0.621  0.947  0.389  C3  A1JPL 3  
A1JPL CA  C3  C 0 1 N N N N Y N 193.975 226.105 199.874 -1.859 1.149  0.157  C1  A1JPL 4  
A1JPL C3  C4  C 0 1 N N R N Y N 195.346 225.546 200.182 -0.629 0.334  -0.246 C2  A1JPL 5  
A1JPL O   O1  O 0 1 N N N N Y Y 193.785 225.116 202.556 1.729  -0.695 -0.885 O1  A1JPL 6  
A1JPL S1  S1  S 0 1 N N N N N N 196.402 225.326 198.705 -0.822 -1.376 0.328  S1  A1JPL 7  
A1JPL OXT O2  O 0 1 N Y N N Y Y 194.076 223.186 202.453 3.063  0.592  0.318  O2  A1JPL 8  
A1JPL H2  H2  H 0 1 N Y N Y Y N 192.827 227.772 200.034 -3.153 -0.412 -0.200 H2  A1JPL 9  
A1JPL H   H3  H 0 1 N N N N Y N 193.879 227.578 201.268 -3.885 1.082  -0.202 H3  A1JPL 10 
A1JPL H5  H5  H 0 1 N N N N Y N 194.845 223.473 200.108 0.558  0.858  1.474  H5  A1JPL 11 
A1JPL H4  H6  H 0 1 N N N N Y N 196.215 223.881 201.195 0.688  2.000  0.115  H6  A1JPL 12 
A1JPL HA  H7  H 0 1 N N N N Y N 193.819 226.040 198.787 -1.743 2.177  -0.188 H7  A1JPL 13 
A1JPL HA2 H8  H 0 1 N N N N Y N 193.231 225.481 200.390 -1.961 1.140  1.242  H8  A1JPL 14 
A1JPL H3  H9  H 0 1 N N N N Y N 195.887 226.236 200.846 -0.526 0.343  -1.331 H9  A1JPL 15 
A1JPL H6  H10 H 0 1 N N N N N N 197.494 224.847 199.223 -0.936 -1.236 1.661  H10 A1JPL 16 
A1JPL HXT H1  H 0 1 N Y N N Y Y 193.487 223.293 203.191 3.818  0.098  -0.030 H1  A1JPL 17 
# 
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 
A1JPL S1  C3  SING N N 1  
A1JPL CA  C3  SING N N 2  
A1JPL CA  N   SING N N 3  
A1JPL C3  C2  SING N N 4  
A1JPL C2  C   SING N N 5  
A1JPL C   O   DOUB N N 6  
A1JPL C   OXT SING N N 7  
A1JPL N   H2  SING N N 8  
A1JPL N   H   SING N N 9  
A1JPL C2  H5  SING N N 10 
A1JPL C2  H4  SING N N 11 
A1JPL CA  HA  SING N N 12 
A1JPL CA  HA2 SING N N 13 
A1JPL C3  H3  SING N N 14 
A1JPL S1  H6  SING N N 15 
A1JPL OXT HXT SING N N 16 
# 
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 
A1JPL InChI            InChI                1.06  "InChI=1S/C4H9NO2S/c5-2-3(8)1-4(6)7/h3,8H,1-2,5H2,(H,6,7)/t3-/m1/s1" 
A1JPL InChIKey         InChI                1.06  JXIWMDVDDMAJAI-GSVOUGTGSA-N                                          
A1JPL SMILES_CANONICAL CACTVS               3.385 "NC[C@H](S)CC(O)=O"                                                  
A1JPL SMILES           CACTVS               3.385 "NC[CH](S)CC(O)=O"                                                   
A1JPL SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C([C@H](CN)S)C(=O)O"                                                
A1JPL SMILES           "OpenEye OEToolkits" 2.0.7 "C(C(CN)S)C(=O)O"                                                    
# 
_pdbx_chem_comp_identifier.comp_id           A1JPL 
_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        "(3~{R})-4-azanyl-3-sulfanyl-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 
A1JPL "Create component"   2025-09-17 PDBE 
A1JPL "Other modification" 2025-09-23 PDBE 
A1JPL "Modify name"        2025-09-23 PDBE 
A1JPL "Modify PCM"         2025-09-30 PDBE 
A1JPL "Modify atom id"     2026-06-11 PDBE 
A1JPL "Initial release"    2026-06-17 RCSB 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      A1JPL 
_pdbx_chem_comp_synonyms.name         "(3~{R})-4-azanyl-3-sulfanyl-butanoic acid" 
_pdbx_chem_comp_synonyms.provenance   PDB 
_pdbx_chem_comp_synonyms.type         ? 
# 
loop_
_pdbx_chem_comp_pcm.pcm_id 
_pdbx_chem_comp_pcm.comp_id 
_pdbx_chem_comp_pcm.modified_residue_id 
_pdbx_chem_comp_pcm.type 
_pdbx_chem_comp_pcm.category 
_pdbx_chem_comp_pcm.position 
_pdbx_chem_comp_pcm.polypeptide_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 
1 A1JPL GLY None "Non-standard residue"           "Amino-acid backbone"   C-terminal     . .  ? ? 
2 A1JPL DAB None "Covalent chemical modification" "Amino-acid side chain" "Any position" C ND ? ? 
# 
