data_GT9
# 
_chem_comp.id                                    GT9 
_chem_comp.name                                  S-NONYL-CYSTEINE 
_chem_comp.type                                  "L-PEPTIDE LINKING" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C12 H25 N O2 S" 
_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                    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                        247.397 
_chem_comp.one_letter_code                       C 
_chem_comp.three_letter_code                     GT9 
_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        12GS 
_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 
GT9 N   N   N 0 1 N N N 11.042 7.544  27.182 1.563  0.550  -4.986 N   GT9 1  
GT9 CA  CA  C 0 1 N N R 9.639  7.242  27.423 0.345  -0.262 -4.872 CA  GT9 2  
GT9 CB  CB  C 0 1 N N N 9.340  5.761  27.123 -0.329 0.015  -3.527 CB  GT9 3  
GT9 SG  SG  S 0 1 N N N 10.293 4.605  28.096 0.809  -0.409 -2.181 SG  GT9 4  
GT9 C   C   C 0 1 N N N 9.264  7.597  28.862 -0.600 0.090  -5.991 C   GT9 5  
GT9 O   O   O 0 1 N N N 10.127 7.850  29.701 -0.602 1.207  -6.451 O   GT9 6  
GT9 OXT OXT O 0 1 N Y N 7.968  7.620  29.138 -1.441 -0.836 -6.476 OXT GT9 7  
GT9 C1  C1  C 0 1 N N N 9.911  3.030  27.289 -0.224 0.008  -0.750 C1  GT9 8  
GT9 C2  C2  C 0 1 N N N 8.480  2.541  27.447 0.549  -0.276 0.538  C2  GT9 9  
GT9 C3  C3  C 0 1 N N N 8.168  2.086  28.867 -0.323 0.076  1.745  C3  GT9 10 
GT9 C4  C4  C 0 1 N N N 6.735  1.548  28.964 0.450  -0.207 3.034  C4  GT9 11 
GT9 C5  C5  C 0 1 N N N 6.162  1.626  30.384 -0.421 0.144  4.240  C5  GT9 12 
GT9 C6  C6  C 0 1 N N N 6.922  0.739  31.383 0.352  -0.139 5.529  C6  GT9 13 
GT9 C7  C7  C 0 1 N N N 6.988  -0.727 30.952 -0.519 0.212  6.736  C7  GT9 14 
GT9 C8  C8  C 0 1 N N N 6.256  -1.644 31.927 0.253  -0.071 8.025  C8  GT9 15 
GT9 C9  C9  C 0 1 N N N 6.396  -3.105 31.526 -0.618 0.281  9.232  C9  GT9 16 
GT9 H   1HN H 0 1 N N N 11.240 8.524  27.380 2.118  0.358  -4.166 H   GT9 17 
GT9 H2  2HN H 0 1 N Y N 11.327 7.284  26.237 1.275  1.515  -4.921 H2  GT9 18 
GT9 HA  HA  H 0 1 N N N 9.017  7.860  26.734 0.606  -1.318 -4.937 HA  GT9 19 
GT9 HB2 1HB H 0 1 N N N 8.249  5.554  27.231 -1.232 -0.588 -3.443 HB2 GT9 20 
GT9 HB3 2HB H 0 1 N N N 9.466  5.551  26.035 -0.590 1.071  -3.463 HB3 GT9 21 
GT9 HXT HXT H 0 1 N Y N 7.735  7.840  30.032 -2.048 -0.609 -7.194 HXT GT9 22 
GT9 H11 1H1 H 0 1 N N N 10.179 3.081  26.207 -1.132 -0.595 -0.769 H11 GT9 23 
GT9 H12 2H1 H 0 1 N N N 10.622 2.243  27.632 -0.489 1.064  -0.789 H12 GT9 24 
GT9 H21 1H2 H 0 1 N N N 7.752  3.314  27.105 1.457  0.327  0.557  H21 GT9 25 
GT9 H22 2H2 H 0 1 N N N 8.248  1.737  26.709 0.814  -1.332 0.577  H22 GT9 26 
GT9 H31 1H3 H 0 1 N N N 8.913  1.343  29.235 -1.230 -0.526 1.725  H31 GT9 27 
GT9 H32 2H3 H 0 1 N N N 8.356  2.895  29.610 -0.587 1.132  1.705  H32 GT9 28 
GT9 H41 1H4 H 0 1 N N N 6.066  2.062  28.235 1.358  0.395  3.053  H41 GT9 29 
GT9 H42 2H4 H 0 1 N N N 6.671  0.508  28.565 0.715  -1.264 3.073  H42 GT9 30 
GT9 H51 1H5 H 0 1 N N N 6.119  2.681  30.739 -1.329 -0.458 4.221  H51 GT9 31 
GT9 H52 2H5 H 0 1 N N N 5.072  1.389  30.388 -0.686 1.201  4.201  H52 GT9 32 
GT9 H61 1H6 H 0 1 N N N 7.943  1.142  31.576 1.260  0.463  5.549  H61 GT9 33 
GT9 H62 2H6 H 0 1 N N N 6.490  0.833  32.406 0.617  -1.196 5.569  H62 GT9 34 
GT9 H71 1H7 H 0 1 N N N 6.610  -0.859 29.911 -1.427 -0.390 6.717  H71 GT9 35 
GT9 H72 2H7 H 0 1 N N N 8.042  -1.056 30.800 -0.784 1.269  6.697  H72 GT9 36 
GT9 H81 1H8 H 0 1 N N N 6.590  -1.474 32.977 1.161  0.531  8.044  H81 GT9 37 
GT9 H82 2H8 H 0 1 N N N 5.185  -1.351 32.038 0.518  -1.128 8.064  H82 GT9 38 
GT9 H91 1H9 H 0 1 N N N 5.861  -3.775 32.238 -0.067 0.078  10.150 H91 GT9 39 
GT9 H92 2H9 H 0 1 N N N 6.061  -3.274 30.476 -0.883 1.337  9.192  H92 GT9 40 
GT9 H93 3H9 H 0 1 N N N 7.466  -3.397 31.414 -1.526 -0.322 9.212  H93 GT9 41 
# 
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 
GT9 N   CA  SING N N 1  
GT9 N   H   SING N N 2  
GT9 N   H2  SING N N 3  
GT9 CA  CB  SING N N 4  
GT9 CA  C   SING N N 5  
GT9 CA  HA  SING N N 6  
GT9 CB  SG  SING N N 7  
GT9 CB  HB2 SING N N 8  
GT9 CB  HB3 SING N N 9  
GT9 SG  C1  SING N N 10 
GT9 C   O   DOUB N N 11 
GT9 C   OXT SING N N 12 
GT9 OXT HXT SING N N 13 
GT9 C1  C2  SING N N 14 
GT9 C1  H11 SING N N 15 
GT9 C1  H12 SING N N 16 
GT9 C2  C3  SING N N 17 
GT9 C2  H21 SING N N 18 
GT9 C2  H22 SING N N 19 
GT9 C3  C4  SING N N 20 
GT9 C3  H31 SING N N 21 
GT9 C3  H32 SING N N 22 
GT9 C4  C5  SING N N 23 
GT9 C4  H41 SING N N 24 
GT9 C4  H42 SING N N 25 
GT9 C5  C6  SING N N 26 
GT9 C5  H51 SING N N 27 
GT9 C5  H52 SING N N 28 
GT9 C6  C7  SING N N 29 
GT9 C6  H61 SING N N 30 
GT9 C6  H62 SING N N 31 
GT9 C7  C8  SING N N 32 
GT9 C7  H71 SING N N 33 
GT9 C7  H72 SING N N 34 
GT9 C8  C9  SING N N 35 
GT9 C8  H81 SING N N 36 
GT9 C8  H82 SING N N 37 
GT9 C9  H91 SING N N 38 
GT9 C9  H92 SING N N 39 
GT9 C9  H93 SING N N 40 
# 
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 
GT9 SMILES           ACDLabs              10.04 "O=C(O)C(N)CSCCCCCCCCC"                                                                                     
GT9 InChI            InChI                1.02b "InChI=1/C12H25NO2S/c1-2-3-4-5-6-7-8-9-16-10-11(13)12(14)15/h11H,2-10,13H2,1H3,(H,14,15)/t11-/m0/s1/f/h14H" 
GT9 InChIKey         InChI                1.02b NYQGIUKEPYHDNY-IOOGYFCEDY                                                                                   
GT9 SMILES_CANONICAL CACTVS               3.341 "CCCCCCCCCSC[C@H](N)C(O)=O"                                                                                 
GT9 SMILES           CACTVS               3.341 "CCCCCCCCCSC[CH](N)C(O)=O"                                                                                  
GT9 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CCCCCCCCCSC[C@@H](C(=O)O)N"                                                                                
GT9 SMILES           "OpenEye OEToolkits" 1.5.0 "CCCCCCCCCSCC(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 
GT9 "SYSTEMATIC NAME" ACDLabs              10.04 S-nonyl-L-cysteine                            
GT9 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R)-2-amino-3-nonylsulfanyl-propanoic acid" 
# 
