data_TYX
# 
_chem_comp.id                                    TYX 
_chem_comp.name                                  "S-(2-ANILINO-2-OXOETHYL)-L-CYSTEINE" 
_chem_comp.type                                  "L-PEPTIDE LINKING" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C11 H14 N2 O3 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-05-07 
_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                        254.305 
_chem_comp.one_letter_code                       X 
_chem_comp.three_letter_code                     TYX 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        "Corina V3.40" 
_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                  EBI 
# 
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 
TYX N    N    N 0 1 N N N -5.133 -3.078  20.467 4.000  1.729  -0.227 N    TYX 1  
TYX CA   CA   C 0 1 N N R -5.057 -3.314  19.014 4.036  0.403  0.404  CA   TYX 2  
TYX C    C    C 0 1 N N N -5.614 -2.181  18.168 5.342  -0.274 0.077  C    TYX 3  
TYX O    O    O 0 1 N N N -5.039 -1.831  17.139 5.994  0.097  -0.870 O    TYX 4  
TYX CB   CB   C 0 1 N N N -5.744 -4.618  18.621 2.876  -0.444 -0.124 CB   TYX 5  
TYX SG   SG   S 0 1 N N N -7.553 -4.555  18.689 1.304  0.371  0.270  SG   TYX 6  
TYX C6   C6   C 0 1 Y N N -6.499 -10.242 23.146 -6.217 0.458  0.335  C6   TYX 7  
TYX C5   C5   C 0 1 Y N N -7.870 -10.006 23.051 -5.203 1.366  0.092  C5   TYX 8  
TYX C4   C4   C 0 1 Y N N -8.368 -8.846  22.487 -3.934 0.920  -0.220 C4   TYX 9  
TYX C7   C7   C 0 1 N N N -7.436 -5.689  21.106 -1.311 -0.219 -0.175 C7   TYX 10 
TYX C8   C8   C 0 1 N N N -8.154 -4.675  20.280 0.071  -0.765 -0.424 C8   TYX 11 
TYX C3   C3   C 0 1 Y N N -7.475 -7.891  21.998 -3.677 -0.443 -0.289 C3   TYX 12 
TYX C1   C1   C 0 1 Y N N -5.591 -9.292  22.683 -5.964 -0.900 0.267  C1   TYX 13 
TYX O1   O1   O 0 1 N N N -6.381 -5.425  21.675 -1.451 0.832  0.414  O1   TYX 14 
TYX N1   N1   N 0 1 N N N -8.060 -6.781  21.430 -2.392 -0.899 -0.605 N1   TYX 15 
TYX C2   C2   C 0 1 Y N N -6.075 -8.109  22.104 -4.697 -1.353 -0.045 C2   TYX 16 
TYX OXT  OXT  O 0 1 N Y N -6.735 -1.604  18.611 5.781  -1.288 0.838  OXT  TYX 17 
TYX HN1A 1HN  H 0 0 N N N -5.150 -3.955  20.947 4.084  1.655  -1.229 HN1A TYX 18 
TYX HN2  2HN  H 0 1 N N N -4.335 -2.553  20.761 3.162  2.230  0.030  HN2  TYX 19 
TYX HA   HA   H 0 1 N N N -3.980 -3.377  18.801 3.944  0.512  1.485  HA   TYX 20 
TYX HB1  1HB  H 0 1 N N N -5.452 -4.856  17.587 2.969  -0.553 -1.204 HB1  TYX 21 
TYX HB2  2HB  H 0 1 N N N -5.424 -5.378  19.349 2.903  -1.428 0.344  HB2  TYX 22 
TYX H6   H6   H 0 1 N N N -6.140 -11.164 23.580 -7.207 0.810  0.583  H6   TYX 23 
TYX H5   H5   H 0 1 N N N -8.560 -10.747 23.427 -5.404 2.426  0.146  H5   TYX 24 
TYX H4   H4   H 0 1 N N N -9.434 -8.681  22.426 -3.142 1.629  -0.410 H4   TYX 25 
TYX H81  1H8  H 0 1 N N N -8.042 -3.694  20.765 0.234  -0.866 -1.497 H81  TYX 26 
TYX H82  2H8  H 0 1 N N N -9.205 -4.992  20.211 0.168  -1.741 0.052  H82  TYX 27 
TYX H1   H1   H 0 1 N N N -4.528 -9.464  22.769 -6.758 -1.606 0.458  H1   TYX 28 
TYX HN1  HN1  H 0 1 N N N -9.043 -6.819  21.253 -2.279 -1.705 -1.133 HN1  TYX 29 
TYX H2   H2   H 0 1 N Y N -5.383 -7.364  21.739 -4.500 -2.413 -0.098 H2   TYX 30 
TYX HOXT HOXT H 0 0 N N N -6.991 -0.910  18.015 6.624  -1.691 0.589  HOXT TYX 31 
# 
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 
TYX N   CA   SING N N 1  
TYX N   HN1A SING N N 2  
TYX N   HN2  SING N N 3  
TYX CA  C    SING N N 4  
TYX CA  CB   SING N N 5  
TYX CA  HA   SING N N 6  
TYX C   O    DOUB N N 7  
TYX C   OXT  SING N N 8  
TYX CB  SG   SING N N 9  
TYX CB  HB1  SING N N 10 
TYX CB  HB2  SING N N 11 
TYX SG  C8   SING N N 12 
TYX C6  C1   DOUB Y N 13 
TYX C6  C5   SING Y N 14 
TYX C6  H6   SING N N 15 
TYX C5  C4   DOUB Y N 16 
TYX C5  H5   SING N N 17 
TYX C4  C3   SING Y N 18 
TYX C4  H4   SING N N 19 
TYX C7  C8   SING N N 20 
TYX C7  N1   SING N N 21 
TYX C7  O1   DOUB N N 22 
TYX C8  H81  SING N N 23 
TYX C8  H82  SING N N 24 
TYX C3  N1   SING N N 25 
TYX C3  C2   DOUB Y N 26 
TYX C1  C2   SING Y N 27 
TYX C1  H1   SING N N 28 
TYX N1  HN1  SING N N 29 
TYX C2  H2   SING N N 30 
TYX OXT HOXT SING N N 31 
# 
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 
TYX SMILES           ACDLabs              10.04 "O=C(Nc1ccccc1)CSCC(C(=O)O)N"                                                                                              
TYX InChI            InChI                1.02b "InChI=1/C11H14N2O3S/c12-9(11(15)16)6-17-7-10(14)13-8-4-2-1-3-5-8/h1-5,9H,6-7,12H2,(H,13,14)(H,15,16)/t9-/m0/s1/f/h13,15H" 
TYX InChIKey         InChI                1.02b KIOKPANRTZJOEP-ZUYWCHEZDS                                                                                                  
TYX SMILES_CANONICAL CACTVS               3.341 "N[C@@H](CSCC(=O)Nc1ccccc1)C(O)=O"                                                                                         
TYX SMILES           CACTVS               3.341 "N[CH](CSCC(=O)Nc1ccccc1)C(O)=O"                                                                                           
TYX SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)NC(=O)CSC[C@@H](C(=O)O)N"                                                                                       
TYX SMILES           "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)NC(=O)CSCC(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 
TYX "SYSTEMATIC NAME" ACDLabs              10.04 "S-[2-oxo-2-(phenylamino)ethyl]-L-cysteine"                          
TYX "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R)-2-amino-3-(2-oxo-2-phenylazanyl-ethyl)sulfanyl-propanoic acid" 
# 
