data_SC2
# 
_chem_comp.id                                    SC2 
_chem_comp.name                                  N-ACETYL-L-CYSTEINE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C5 H9 N O3 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2006-08-11 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   ? 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_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        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        2J1G 
_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.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 48.021 67.877 22.153 1.390  -0.857 -2.229 C    SC2 1  
SC2 CB   CB   C 0 1 N N N 47.732 69.937 20.806 1.076  -0.107 0.172  CB   SC2 2  
SC2 CT   CT   C 0 1 N N N 51.077 68.841 20.821 3.538  -2.302 0.408  CT   SC2 3  
SC2 CA   CA   C 0 1 N N S 48.742 69.024 21.502 1.665  -1.164 -0.766 CA   SC2 4  
SC2 N    N    N 0 1 N N N 49.787 68.608 20.581 3.067  -1.386 -0.517 N    SC2 5  
SC2 O    O    O 0 1 N N N 46.886 68.109 22.642 2.516  -0.746 -2.973 O    SC2 6  
SC2 OXT  OXT  O 0 1 N N N 48.579 66.751 22.196 0.266  -0.733 -2.699 OXT  SC2 7  
SC2 OT   OT   O 0 1 N N N 51.814 68.247 21.442 2.857  -3.029 1.121  OT   SC2 8  
SC2 CM   CM   C 0 1 N N N 51.530 70.277 20.937 5.027  -2.366 0.499  CM   SC2 9  
SC2 SG   SG   S 0 1 N N N 47.137 69.216 19.246 1.725  1.573  -0.115 SG   SC2 10 
SC2 H    H    H 0 1 N N N 49.524 68.122 19.723 3.744  -0.842 -1.047 H    SC2 11 
SC2 HA   HA   H 0 1 N N N 49.227 69.617 22.312 1.180  -2.127 -0.562 HA   SC2 12 
SC2 HBC1 1HBC H 0 0 N N N 48.149 70.959 20.649 1.297  -0.368 1.212  HBC1 SC2 13 
SC2 HBC2 2HBC H 0 0 N N N 46.885 70.197 21.483 -0.013 -0.064 0.065  HBC2 SC2 14 
SC2 HB   HB   H 0 1 N N N 46.541 67.315 23.033 2.316  -0.559 -3.915 HB   SC2 15 
SC2 HMC1 1HMC H 0 0 N N N 52.609 70.472 21.138 5.397  -2.134 1.511  HMC1 SC2 16 
SC2 HMC2 2HMC H 0 0 N N N 50.916 70.792 21.712 5.419  -3.370 0.269  HMC2 SC2 17 
SC2 HMC3 3HMC H 0 0 N N N 51.223 70.832 20.020 5.571  -1.682 -0.172 HMC3 SC2 18 
SC2 HSG  HSG  H 0 1 N N N 46.995 70.156 18.360 2.398  1.267  -1.232 HSG  SC2 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  O    SING N N 1  
SC2 C  OXT  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  H    SING N N 13 
SC2 O  HB   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              10.04 O=C(O)C(NC(=O)C)CS                                                                     
SC2 InChI            InChI                1.02b InChI=1/C5H9NO3S/c1-3(7)6-4(2-10)5(8)9/h4,10H,2H2,1H3,(H,6,7)(H,8,9)/t4-/m0/s1/f/h6,8H 
SC2 InChIKey         InChI                1.02b PWKSKIMOESPYIA-JVBVHTJODB                                                              
SC2 SMILES_CANONICAL CACTVS               3.341 CC(=O)N[C@@H](CS)C(O)=O                                                                
SC2 SMILES           CACTVS               3.341 CC(=O)N[CH](CS)C(O)=O                                                                  
SC2 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC(=O)N[C@@H](CS)C(=O)O                                                                
SC2 SMILES           "OpenEye OEToolkits" 1.5.0 CC(=O)NC(CS)C(=O)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 
SC2 "SYSTEMATIC NAME" ACDLabs              10.04 N-acetyl-L-cysteine                          
SC2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R)-2-acetamido-3-sulfanyl-propanoic acid" 
# 
