data_CS1
# 
_chem_comp.id                                    CS1 
_chem_comp.name                                  "S-(2-ANILINYL-SULFANYL)-CYSTEINE" 
_chem_comp.type                                  "L-PEPTIDE LINKING" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C9 H12 N2 O2 S2" 
_chem_comp.mon_nstd_parent_comp_id               CYS 
_chem_comp.pdbx_synonyms                         "3-[(2-AMINOPHENYL)DITHIO]-L-ALANINE" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-02-02 
_chem_comp.pdbx_modified_date                    2009-01-07 
_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                        244.334 
_chem_comp.one_letter_code                       C 
_chem_comp.three_letter_code                     CS1 
_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        ? 
_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 
CS1 O    O    O 0 1 N N N 3.905 6.748  0.712  3.622  -0.024 1.963  O    CS1 1  
CS1 C    C    C 0 1 N N N 4.771 7.577  0.393  3.715  0.250  0.790  C    CS1 2  
CS1 CA   CA   C 0 1 N N R 6.222 7.179  0.222  2.721  -0.309 -0.195 CA   CS1 3  
CS1 N    N    N 0 1 N N N 6.703 7.664  -1.044 2.064  -1.487 0.386  N    CS1 4  
CS1 CB   CB   C 0 1 N N N 7.066 7.723  1.370  1.669  0.754  -0.517 CB   CS1 5  
CS1 SG   SG   S 0 1 N N N 6.356 7.086  2.871  0.563  0.138  -1.816 SG   CS1 6  
CS1 SD   SD   S 0 1 N N N 4.753 8.123  3.517  -0.666 -1.151 -0.802 SD   CS1 7  
CS1 CE   CE   C 0 1 Y N N 5.387 9.532  4.259  -1.917 -0.087 -0.164 CE   CS1 8  
CS1 C5   C5   C 0 1 Y N N 5.867 10.605 3.510  -1.869 1.275  -0.421 C5   CS1 9  
CS1 C4   C4   C 0 1 Y N N 6.411 11.738 4.116  -2.852 2.108  0.080  C4   CS1 10 
CS1 C3   C3   C 0 1 Y N N 6.442 11.823 5.498  -3.884 1.588  0.839  C3   CS1 11 
CS1 C2   C2   C 0 1 Y N N 5.953 10.764 6.254  -3.940 0.231  1.100  C2   CS1 12 
CS1 C1   C1   C 0 1 Y N N 5.418 9.630  5.637  -2.962 -0.613 0.596  C1   CS1 13 
CS1 N1   N1   N 0 1 N N N 4.944 8.602  6.378  -3.020 -1.987 0.855  N1   CS1 14 
CS1 OXT  OXT  O 0 1 N Y N 4.337 8.902  0.149  4.701  1.056  0.365  OXT  CS1 15 
CS1 HXT  HXT  H 0 1 N Y N 3.397 8.956  0.274  5.312  1.393  1.035  HXT  CS1 16 
CS1 HA   HA   H 0 1 N N N 6.303 6.082  0.239  3.239  -0.596 -1.110 HA   CS1 17 
CS1 H    HN1  H 0 1 N N N 6.815 8.657  -1.001 1.470  -1.226 1.158  H    CS1 18 
CS1 H2   HN2  H 0 1 N Y N 7.584 7.238  -1.251 1.545  -1.994 -0.315 H2   CS1 19 
CS1 HB2  HB1  H 0 1 N N N 8.110 7.392  1.269  1.089  0.974  0.380  HB2  CS1 20 
CS1 HB3  HB2  H 0 1 N N N 7.070 8.823  1.371  2.164  1.663  -0.861 HB3  CS1 21 
CS1 H5   H5   H 0 1 N N N 5.817 10.558 2.432  -1.063 1.685  -1.012 H5   CS1 22 
CS1 H4   H4   H 0 1 N N N 6.805 12.542 3.512  -2.812 3.169  -0.120 H4   CS1 23 
CS1 H3   H3   H 0 1 N N N 6.841 12.702 5.983  -4.649 2.243  1.228  H3   CS1 24 
CS1 HC2  H2   H 0 1 N N N 5.987 10.818 7.332  -4.747 -0.172 1.693  HC2  CS1 25 
CS1 HN11 HN11 H 0 0 N N N 4.827 7.797  5.796  -2.332 -2.576 0.505  HN11 CS1 26 
CS1 HN12 HN12 H 0 0 N N N 5.592 8.392  7.110  -3.747 -2.351 1.383  HN12 CS1 27 
# 
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 
CS1 O   C    DOUB N N 1  
CS1 C   OXT  SING N N 2  
CS1 C   CA   SING N N 3  
CS1 CA  N    SING N N 4  
CS1 CA  CB   SING N N 5  
CS1 CA  HA   SING N N 6  
CS1 N   H    SING N N 7  
CS1 N   H2   SING N N 8  
CS1 CB  SG   SING N N 9  
CS1 CB  HB2  SING N N 10 
CS1 CB  HB3  SING N N 11 
CS1 SG  SD   SING N N 12 
CS1 SD  CE   SING N N 13 
CS1 CE  C5   SING Y N 14 
CS1 CE  C1   DOUB Y N 15 
CS1 C5  C4   DOUB Y N 16 
CS1 C5  H5   SING N N 17 
CS1 C4  C3   SING Y N 18 
CS1 C4  H4   SING N N 19 
CS1 C3  C2   DOUB Y N 20 
CS1 C3  H3   SING N N 21 
CS1 C2  C1   SING Y N 22 
CS1 C2  HC2  SING N N 23 
CS1 C1  N1   SING N N 24 
CS1 N1  HN11 SING N N 25 
CS1 N1  HN12 SING N N 26 
CS1 OXT HXT  SING N N 27 
# 
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 
CS1 SMILES           ACDLabs              10.04 "O=C(O)C(N)CSSc1ccccc1N"                                                                                  
CS1 InChI            InChI                1.02b "InChI=1/C9H12N2O2S2/c10-6-3-1-2-4-8(6)15-14-5-7(11)9(12)13/h1-4,7H,5,10-11H2,(H,12,13)/t7-/m0/s1/f/h12H" 
CS1 InChIKey         InChI                1.02b ZHCKRZMSUKPEHB-QAGWHEPADL                                                                                 
CS1 SMILES_CANONICAL CACTVS               3.341 "N[C@@H](CSSc1ccccc1N)C(O)=O"                                                                             
CS1 SMILES           CACTVS               3.341 "N[CH](CSSc1ccccc1N)C(O)=O"                                                                               
CS1 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc(c(c1)N)SSC[C@@H](C(=O)O)N"                                                                         
CS1 SMILES           "OpenEye OEToolkits" 1.5.0 "c1ccc(c(c1)N)SSCC(C(=O)O)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 
CS1 "SYSTEMATIC NAME" ACDLabs              10.04 "3-[(2-aminophenyl)disulfanyl]-L-alanine"                 
CS1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R)-2-amino-3-(2-aminophenyl)disulfanyl-propanoic acid" 
# 
