data_SC2
# 
_chem_comp.id                                    SC2 
_chem_comp.name                                  N-ACETYL-L-CYSTEINE 
_chem_comp.type                                  peptide-like 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C5 H9 N O3 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "(2R)-2-acetamido-3-sulfanyl-propanoic acid" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2006-08-11 
_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                         1ZT 
_chem_comp.formula_weight                        163.195 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     SC2 
_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        2J1G 
_chem_comp.pdbx_subcomponent_list                "ACE CYS" 
_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 
SC2 C    C    C 0 1 N N N N N N 48.021 67.877 22.153 0.105  -1.772 -0.087 C    CYS 1  
SC2 CB   CB   C 0 1 N N N N N N 47.732 69.937 20.806 -1.782 -0.176 -0.284 CB   CYS 2  
SC2 CT   CT   C 0 1 N N N N N N 51.077 68.841 20.821 1.684  0.971  0.144  CT   ACE 3  
SC2 CA   CA   C 0 1 N N R N N N 48.742 69.024 21.502 -0.350 -0.369 0.219  CA   CYS 4  
SC2 N    N    N 0 1 N N N N N N 49.787 68.608 20.581 0.535  0.589  -0.449 N    CYS 5  
SC2 OXT  OXT  O 0 1 N Y N N N N 46.886 68.109 22.642 -0.561 -2.820 0.423  O    CYS 6  
SC2 O    O    O 0 1 N N N N N N 48.579 66.751 22.196 1.067  -1.954 -0.794 OXT  CYS 7  
SC2 OT   OT   O 0 1 N N N N N N 51.814 68.247 21.442 1.985  0.522  1.229  OT   ACE 8  
SC2 CM   CM   C 0 1 N N N N N N 51.530 70.277 20.937 2.594  1.956  -0.543 CM   ACE 9  
SC2 SG   SG   S 0 1 N N N N N N 47.137 69.216 19.246 -2.331 1.513  0.085  SG   CYS 10 
SC2 H2   H2   H 0 1 N Y N N N N 49.530 68.132 19.740 0.294  0.948  -1.317 H    CYS 11 
SC2 HA   HA   H 0 1 N N N N N N 49.256 69.576 22.302 -0.318 -0.203 1.296  HA   CYS 12 
SC2 HBC1 HBC1 H 0 0 N N N N N N 46.873 70.088 21.476 -1.814 -0.342 -1.361 HBC1 CYS 13 
SC2 HBC2 HBC2 H 0 0 N N N N N N 48.218 70.900 20.588 -2.441 -0.888 0.213  HBC2 CYS 14 
SC2 HXT  HXT  H 0 1 N Y N N N N 46.541 67.315 23.033 -0.234 -3.701 0.195  HB   CYS 15 
SC2 HMC1 HMC1 H 0 0 N N N N N N 52.424 70.330 21.576 2.161  2.244  -1.501 HMC1 ACE 16 
SC2 HMC2 HMC2 H 0 0 N N N N N N 51.771 70.667 19.937 2.712  2.839  0.083  HMC2 ACE 17 
SC2 HMC3 HMC3 H 0 0 N N N N N N 50.725 70.880 21.382 3.568  1.495  -0.710 HMC3 ACE 18 
SC2 HSG  HSG  H 0 1 N N N N N N 46.310 70.127 18.825 -3.583 1.538  -0.405 HSG  CYS 19 
# 
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 
SC2 C   OXT  SING N N 1  
SC2 C   O    DOUB N N 2  
SC2 C   CA   SING N N 3  
SC2 CB  CA   SING N N 4  
SC2 CB  SG   SING N N 5  
SC2 CB  HBC1 SING N N 6  
SC2 CB  HBC2 SING N N 7  
SC2 CT  N    SING N N 8  
SC2 CT  OT   DOUB N N 9  
SC2 CT  CM   SING N N 10 
SC2 CA  N    SING N N 11 
SC2 CA  HA   SING N N 12 
SC2 N   H2   SING N N 13 
SC2 OXT HXT  SING N N 14 
SC2 CM  HMC1 SING N N 15 
SC2 CM  HMC2 SING N N 16 
SC2 CM  HMC3 SING N N 17 
SC2 SG  HSG  SING N N 18 
# 
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 
SC2 SMILES           ACDLabs              12.01 "O=C(NC(C(=O)O)CS)C"                                                              
SC2 SMILES_CANONICAL CACTVS               3.370 "CC(=O)N[C@@H](CS)C(O)=O"                                                         
SC2 SMILES           CACTVS               3.370 "CC(=O)N[CH](CS)C(O)=O"                                                           
SC2 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CC(=O)N[C@@H](CS)C(=O)O"                                                         
SC2 SMILES           "OpenEye OEToolkits" 1.7.0 "CC(=O)NC(CS)C(=O)O"                                                              
SC2 InChI            InChI                1.03  "InChI=1S/C5H9NO3S/c1-3(7)6-4(2-10)5(8)9/h4,10H,2H2,1H3,(H,6,7)(H,8,9)/t4-/m0/s1" 
SC2 InChIKey         InChI                1.03  PWKSKIMOESPYIA-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 
SC2 "SYSTEMATIC NAME" ACDLabs              12.01 N-acetyl-L-cysteine                          
SC2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "(2R)-2-acetamido-3-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 
SC2 "Create component"  2006-08-11 RCSB 
SC2 "Modify descriptor" 2011-06-04 RCSB 
SC2 "Modify synonyms"   2020-06-05 PDBE 
SC2 "Modify PCM"        2024-09-27 PDBE 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      SC2 
_pdbx_chem_comp_synonyms.name         "(2R)-2-acetamido-3-sulfanyl-propanoic acid" 
_pdbx_chem_comp_synonyms.provenance   ? 
_pdbx_chem_comp_synonyms.type         ? 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            SC2 
_pdbx_chem_comp_pcm.modified_residue_id                CYS 
_pdbx_chem_comp_pcm.type                               None 
_pdbx_chem_comp_pcm.category                           "Covalent chemical 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               SG 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom   SG 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession     ? 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession      ? 
# 
