data_A1A7V
# 
_chem_comp.id                                    A1A7V 
_chem_comp.name                                  S-lactoyl-L-cysteine 
_chem_comp.type                                  "L-peptide linking" 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C6 H11 N O4 S" 
_chem_comp.mon_nstd_parent_comp_id               CYS 
_chem_comp.pdbx_synonyms                         "S-[(2S)-2-hydroxypropanoyl]-L-cysteine" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-09-17 
_chem_comp.pdbx_modified_date                    2025-03-07 
_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                        193.221 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1A7V 
_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        9CFO 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_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 
A1A7V C   C1  C 0 1 N N N N Y Y 39.825 -13.813 19.893 3.287  -0.350 0.136  C   A1A7V 1  
A1A7V N   N1  N 0 1 N N N Y Y N 40.450 -11.667 18.961 2.206  1.672  -0.669 N   A1A7V 2  
A1A7V O   O1  O 0 1 N N N N Y Y 40.532 -14.614 19.288 3.945  -0.326 -0.877 O   A1A7V 3  
A1A7V CA  C2  C 0 1 N N R N Y N 40.386 -12.429 20.207 2.092  0.556  0.280  CA  A1A7V 4  
A1A7V CB  C3  C 0 1 N N N N N N 39.587 -11.718 21.301 0.815  -0.233 -0.012 CB  A1A7V 5  
A1A7V SG  S1  S 0 1 N N N N N N 40.103 -12.401 22.928 -0.621 0.856  0.161  SG  A1A7V 6  
A1A7V C1  C4  C 0 1 N N N N N N 38.554 -12.655 23.744 -1.877 -0.247 -0.210 C1  A1A7V 7  
A1A7V O1  O2  O 0 1 N N N N N N 37.728 -11.900 23.509 -1.612 -1.399 -0.484 O1  A1A7V 8  
A1A7V C2  C5  C 0 1 N N S N N N 38.092 -13.794 24.542 -3.312 0.213  -0.197 C2  A1A7V 9  
A1A7V O2  O3  O 0 1 N N N N N N 37.201 -14.335 23.594 -4.156 -0.847 -0.648 O2  A1A7V 10 
A1A7V C3  C6  C 0 1 N N N N N N 39.200 -14.772 24.892 -3.707 0.609  1.228  C3  A1A7V 11 
A1A7V H   H2  H 0 1 N N N Y Y N 40.816 -10.755 19.146 2.245  1.336  -1.619 H   A1A7V 12 
A1A7V H2  H3  H 0 1 N Y N Y Y N 41.046 -12.140 18.312 1.450  2.329  -0.548 H2  A1A7V 13 
A1A7V HA  H5  H 0 1 N N N N Y N 41.411 -12.565 20.582 2.053  0.947  1.297  HA  A1A7V 14 
A1A7V HB3 H6  H 0 1 N N N N N N 39.792 -10.638 21.269 0.854  -0.624 -1.029 HB3 A1A7V 15 
A1A7V HB2 H7  H 0 1 N N N N N N 38.512 -11.892 21.149 0.730  -1.061 0.692  HB2 A1A7V 16 
A1A7V H20 H8  H 0 1 N N N N N N 37.574 -13.458 25.453 -3.424 1.073  -0.857 H20 A1A7V 17 
A1A7V HO2 H9  H 0 1 N N N N N N 36.902 -13.647 23.011 -4.108 -1.647 -0.106 HO2 A1A7V 18 
A1A7V H3B H10 H 0 1 N N N N N N 39.873 -14.315 25.632 -3.063 1.418  1.572  H3B A1A7V 19 
A1A7V H3A H11 H 0 1 N N N N N N 38.761 -15.688 25.313 -4.745 0.942  1.237  H3A A1A7V 20 
A1A7V H3  H12 H 0 1 N N N N N N 39.769 -15.021 23.984 -3.595 -0.251 1.888  H3  A1A7V 21 
A1A7V OXT OXT O 0 1 N Y N N Y Y 38.590 -14.132 20.290 3.617  -1.189 1.131  OXT A1A7V 22 
A1A7V HXT H1  H 0 1 N Y N N N N 38.394 -15.024 20.030 4.392  -1.751 0.992  HXT A1A7V 23 
# 
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 
A1A7V N   CA  SING N N 1  
A1A7V O   C   DOUB N N 2  
A1A7V C   CA  SING N N 3  
A1A7V CA  CB  SING N N 4  
A1A7V CB  SG  SING N N 5  
A1A7V SG  C1  SING N N 6  
A1A7V O1  C1  DOUB N N 7  
A1A7V O2  C2  SING N N 8  
A1A7V C1  C2  SING N N 9  
A1A7V C2  C3  SING N N 10 
A1A7V N   H   SING N N 11 
A1A7V N   H2  SING N N 12 
A1A7V CA  HA  SING N N 13 
A1A7V CB  HB3 SING N N 14 
A1A7V CB  HB2 SING N N 15 
A1A7V C2  H20 SING N N 16 
A1A7V O2  HO2 SING N N 17 
A1A7V C3  H3B SING N N 18 
A1A7V C3  H3A SING N N 19 
A1A7V C3  H3  SING N N 20 
A1A7V C   OXT SING N N 21 
A1A7V OXT HXT SING N N 22 
# 
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 
A1A7V SMILES           ACDLabs              14.52 "OC(=O)C(N)CSC(=O)C(C)O"                                                                 
A1A7V InChI            InChI                1.06  "InChI=1S/C6H11NO4S/c1-3(8)6(11)12-2-4(7)5(9)10/h3-4,8H,2,7H2,1H3,(H,9,10)/t3-,4-/m0/s1" 
A1A7V InChIKey         InChI                1.06  SRTPBDVCLYHKFK-IMJSIDKUSA-N                                                              
A1A7V SMILES_CANONICAL CACTVS               3.385 "C[C@H](O)C(=O)SC[C@H](N)C(O)=O"                                                         
A1A7V SMILES           CACTVS               3.385 "C[CH](O)C(=O)SC[CH](N)C(O)=O"                                                           
A1A7V SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@@H](C(=O)SC[C@@H](C(=O)O)N)O"                                                       
A1A7V SMILES           "OpenEye OEToolkits" 2.0.7 "CC(C(=O)SCC(C(=O)O)N)O"                                                                 
# 
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 
A1A7V "SYSTEMATIC NAME" ACDLabs              14.52 "S-[(2S)-2-hydroxypropanoyl]-L-cysteine"                                  
A1A7V "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(2~{R})-2-azanyl-3-[(2~{S})-2-oxidanylpropanoyl]sulfanyl-propanoic acid" 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      A1A7V 
_pdbx_chem_comp_synonyms.name         "S-[(2S)-2-hydroxypropanoyl]-L-cysteine" 
_pdbx_chem_comp_synonyms.provenance   PDB 
_pdbx_chem_comp_synonyms.type         "systematic name" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1A7V "Create component"         2024-09-17 RCSB 
A1A7V "Modify leaving atom flag" 2024-09-19 RCSB 
A1A7V "Modify PCM"               2024-09-27 PDBE 
A1A7V "Initial release"          2025-03-12 RCSB 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            A1A7V 
_pdbx_chem_comp_pcm.modified_residue_id                CYS 
_pdbx_chem_comp_pcm.type                               Lactoylation 
_pdbx_chem_comp_pcm.category                           "Named protein modification" 
_pdbx_chem_comp_pcm.position                           "Amino-acid side chain" 
_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      ? 
# 
