data_CYW
# 
_chem_comp.id                                    CYW 
_chem_comp.name                                  "S-[(2R)-2-hydroxypropanoyl]-L-cysteine" 
_chem_comp.type                                  "L-PEPTIDE LINKING" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C6 H11 N O4 S" 
_chem_comp.mon_nstd_parent_comp_id               CYS 
_chem_comp.pdbx_synonyms                         lactoylglutathione 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2011-02-16 
_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                        193.221 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     CYW 
_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        1AXD 
_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 
CYW C   C   C 0 1 N N N Y N Y 1.076  14.278 4.910 3.299  0.308  0.064  C   CYW 1  
CYW N   N   N 0 1 N N N Y Y N 1.002  12.462 6.571 2.098  -1.800 0.213  N   CYW 2  
CYW O   O   O 0 1 N N N Y N Y 1.610  15.009 5.736 3.863  -0.016 1.082  O   CYW 3  
CYW CA  CA  C 0 1 N N R Y N N 0.453  13.023 5.338 2.099  -0.470 -0.412 CA  CYW 4  
CYW CB  CB  C 0 1 N N N N N N -1.068 13.159 5.320 0.821  0.276  -0.026 CB  CYW 5  
CYW SG  SG  S 0 1 N N N N N N -1.810 13.827 6.749 -0.620 -0.658 -0.598 SG  CYW 6  
CYW H   HN  H 0 1 N N N Y Y N 0.525  11.611 6.792 2.057  -1.726 1.218  HN  CYW 7  
CYW C1  C1  C 0 1 N N N N N N -2.208 12.436 7.405 -1.876 0.368  -0.052 C1  CYW 8  
CYW O1  O1  O 0 1 N N N N N N -1.599 12.041 8.378 -1.608 1.394  0.538  O1  CYW 9  
CYW C2  C2  C 0 1 N N R N N N -3.016 11.494 6.661 -3.315 -0.002 -0.304 C2  CYW 10 
CYW O2  O2  O 0 1 N N N N N N -2.221 10.787 5.697 -4.165 1.059  0.138  O2  CYW 11 
CYW C3  C3  C 0 1 N N N N N N -4.132 12.228 5.932 -3.655 -1.281 0.464  C3  CYW 12 
CYW OXT OXT O 0 1 N Y N Y N Y 1.060  14.649 3.529 3.736  1.364  -0.639 OXT CYW 13 
CYW H2  HNA H 0 1 N Y N Y Y N 1.976  12.275 6.447 1.339  -2.364 -0.140 HNA CYW 14 
CYW HA  HA  H 0 1 N N N Y N N 0.720  12.253 4.599 2.143  -0.578 -1.496 HA  CYW 15 
CYW HB  HB  H 0 1 N N N N N N -1.324 13.823 4.481 0.776  0.384  1.058  HB  CYW 16 
CYW HBA HBA H 0 1 N N N N N N -1.482 12.149 5.181 0.822  1.263  -0.490 HBA CYW 17 
CYW H20 H2  H 0 1 N N N N N N -3.441 10.774 7.376 -3.466 -0.168 -1.371 H2  CYW 18 
CYW HO2 HO2 H 0 1 N N N N N N -2.770 10.175 5.221 -4.083 1.261  1.080  HO2 CYW 19 
CYW H3  H3  H 0 1 N N N N N N -4.741 11.505 5.369 -3.504 -1.115 1.530  H3  CYW 20 
CYW H3A H3A H 0 1 N N N N N N -4.766 12.750 6.664 -4.695 -1.549 0.281  H3A CYW 21 
CYW H3B H3B H 0 1 N N N N N N -3.696 12.960 5.236 -3.007 -2.090 0.126  H3B CYW 22 
CYW HXT HXT H 0 1 N Y N Y N Y 1.502  15.483 3.420 4.509  1.832  -0.294 HXT CYW 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 
CYW C   CA  SING N N 1  
CYW C   O   DOUB N N 2  
CYW C   OXT SING N N 3  
CYW N   H   SING N N 4  
CYW N   H2  SING N N 5  
CYW CA  N   SING N N 6  
CYW CA  HA  SING N N 7  
CYW CB  CA  SING N N 8  
CYW CB  SG  SING N N 9  
CYW CB  HB  SING N N 10 
CYW CB  HBA SING N N 11 
CYW SG  C1  SING N N 12 
CYW C1  O1  DOUB N N 13 
CYW C2  C1  SING N N 14 
CYW C2  H20 SING N N 15 
CYW O2  C2  SING N N 16 
CYW O2  HO2 SING N N 17 
CYW C3  C2  SING N N 18 
CYW C3  H3  SING N N 19 
CYW C3  H3A SING N N 20 
CYW C3  H3B SING N N 21 
CYW 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 
CYW SMILES           ACDLabs              12.01 "O=C(SCC(C(=O)O)N)C(O)C"                                                                 
CYW SMILES_CANONICAL CACTVS               3.370 "C[C@@H](O)C(=O)SC[C@H](N)C(O)=O"                                                        
CYW SMILES           CACTVS               3.370 "C[CH](O)C(=O)SC[CH](N)C(O)=O"                                                           
CYW SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "C[C@H](C(=O)SC[C@@H](C(=O)O)N)O"                                                        
CYW SMILES           "OpenEye OEToolkits" 1.7.0 "CC(C(=O)SCC(C(=O)O)N)O"                                                                 
CYW InChI            InChI                1.03  "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+/m1/s1" 
CYW InChIKey         InChI                1.03  SRTPBDVCLYHKFK-DMTCNVIQSA-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 
CYW "SYSTEMATIC NAME" ACDLabs              12.01 "S-[(2R)-2-hydroxypropanoyl]-L-cysteine"                           
CYW "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "(2R)-2-azanyl-3-[(2R)-2-hydroxypropanoyl]sulfanyl-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 
CYW "Create component"  2011-02-16 RCSB 
CYW "Modify descriptor" 2011-06-04 RCSB 
CYW "Modify synonyms"   2021-03-01 PDBE 
CYW "Modify backbone"   2023-11-03 PDBE 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      CYW 
_pdbx_chem_comp_synonyms.name         lactoylglutathione 
_pdbx_chem_comp_synonyms.provenance   ? 
_pdbx_chem_comp_synonyms.type         ? 
# 
