data_CME
# 
_chem_comp.id                                    CME 
_chem_comp.name                                  "S,S-(2-HYDROXYETHYL)THIOCYSTEINE" 
_chem_comp.type                                  "L-PEPTIDE LINKING" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C5 H11 N O3 S2" 
_chem_comp.mon_nstd_parent_comp_id               CYS 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-07-08 
_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                        197.276 
_chem_comp.one_letter_code                       C 
_chem_comp.three_letter_code                     CME 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1A2T 
_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_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 
CME N   N   N 0 1 N N N Y Y N 12.745 20.633 16.161 1.971  -0.433 -2.743 N   CME 1  
CME CA  CA  C 0 1 N N R Y N N 13.954 21.227 15.576 0.756  -0.389 -1.917 CA  CME 2  
CME CB  CB  C 0 1 N N N N N N 13.574 22.221 14.477 0.972  0.568  -0.744 CB  CME 3  
CME SG  SG  S 0 1 N N N N N N 12.498 23.604 15.025 -0.538 0.649  0.255  SG  CME 4  
CME SD  SD  S 0 1 N N N N N N 11.608 24.197 13.291 -0.423 -1.155 1.221  SD  CME 5  
CME CE  CE  C 0 1 N N N N N N 10.047 23.245 13.216 0.512  -0.664 2.695  CE  CME 6  
CME CZ  CZ  C 0 1 N N N N N N 10.187 21.756 13.485 -0.268 0.403  3.463  CZ  CME 7  
CME OH  OH  O 0 1 N N N N N N 11.163 21.073 12.700 0.468  0.790  4.625  OH  CME 8  
CME C   C   C 0 1 N N N Y N Y 14.755 21.991 16.621 -0.401 0.091  -2.753 C   CME 9  
CME O   O   O 0 1 N N N Y N Y 14.227 22.357 17.675 -0.208 0.851  -3.672 O   CME 10 
CME OXT OXT O 0 1 N Y N Y N Y 16.026 22.236 16.327 -1.647 -0.324 -2.476 OXT CME 11 
CME H   1HN H 0 1 N N N Y Y N 12.359 21.073 16.951 2.718  -0.749 -2.143 H   CME 12 
CME H2  2HN H 0 1 N Y N Y Y N 12.147 20.207 15.452 2.185  0.519  -2.995 H2  CME 13 
CME HA  HA  H 0 1 N N N Y N N 14.565 20.389 15.165 0.540  -1.387 -1.536 HA  CME 14 
CME HB2 1HB H 0 1 N N N N N N 14.490 22.618 13.982 1.796  0.209  -0.128 HB2 CME 15 
CME HB3 2HB H 0 1 N N N N N N 13.106 21.685 13.617 1.209  1.562  -1.125 HB3 CME 16 
CME HE2 1HE H 0 1 N N N N N N 9.291  23.690 13.904 0.665  -1.533 3.335  HE2 CME 17 
CME HE3 2HE H 0 1 N N N N N N 9.541  23.412 12.236 1.479  -0.260 2.394  HE3 CME 18 
CME HZ2 1HZ H 0 1 N N N N N N 10.382 21.582 14.569 -0.421 1.272  2.824  HZ2 CME 19 
CME HZ3 2HZ H 0 1 N N N N N N 9.196  21.255 13.378 -1.235 -0.000 3.765  HZ3 CME 20 
CME HH  HO  H 0 1 N N N N N N 11.250 20.142 12.868 -0.057 1.462  5.079  HH  CME 21 
CME HXT HXT H 0 1 N Y N Y N Y 16.525 22.712 16.979 -2.390 -0.015 -3.012 HXT CME 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 
CME N   CA  SING N N 1  
CME N   H   SING N N 2  
CME N   H2  SING N N 3  
CME CA  CB  SING N N 4  
CME CA  C   SING N N 5  
CME CA  HA  SING N N 6  
CME CB  SG  SING N N 7  
CME CB  HB2 SING N N 8  
CME CB  HB3 SING N N 9  
CME SG  SD  SING N N 10 
CME SD  CE  SING N N 11 
CME CE  CZ  SING N N 12 
CME CE  HE2 SING N N 13 
CME CE  HE3 SING N N 14 
CME CZ  OH  SING N N 15 
CME CZ  HZ2 SING N N 16 
CME CZ  HZ3 SING N N 17 
CME OH  HH  SING N N 18 
CME C   O   DOUB N N 19 
CME C   OXT SING N N 20 
CME 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 
CME SMILES           ACDLabs              10.04 "O=C(O)C(N)CSSCCO"                                                             
CME SMILES_CANONICAL CACTVS               3.341 "N[C@@H](CSSCCO)C(O)=O"                                                        
CME SMILES           CACTVS               3.341 "N[CH](CSSCCO)C(O)=O"                                                          
CME SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C(CSSC[C@@H](C(=O)O)N)O"                                                      
CME SMILES           "OpenEye OEToolkits" 1.5.0 "C(CSSCC(C(=O)O)N)O"                                                           
CME InChI            InChI                1.03  "InChI=1S/C5H11NO3S2/c6-4(5(8)9)3-11-10-2-1-7/h4,7H,1-3,6H2,(H,8,9)/t4-/m0/s1" 
CME InChIKey         InChI                1.03  YPUBRSXDQSFQBA-BYPYZUCNSA-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 
CME "SYSTEMATIC NAME" ACDLabs              10.04 "3-[(2-hydroxyethyl)disulfanyl]-L-alanine"                
CME "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R)-2-amino-3-(2-hydroxyethyldisulfanyl)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 
CME "Create component"  1999-07-08 RCSB 
CME "Modify descriptor" 2011-06-04 RCSB 
CME "Modify backbone"   2023-11-03 PDBE 
CME "Modify PCM"        2024-09-27 PDBE 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            CME 
_pdbx_chem_comp_pcm.modified_residue_id                CYS 
_pdbx_chem_comp_pcm.type                               Beta-mercaptoethanol 
_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      ? 
# 
