data_GTX
# 
_chem_comp.id                                    GTX 
_chem_comp.name                                  S-HEXYLGLUTATHIONE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H30 N3 O6 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    1 
_chem_comp.pdbx_initial_date                     1999-07-08 
_chem_comp.pdbx_modified_date                    2011-06-04 
_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                        392.491 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     GTX 
_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        1PGT 
_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 
GTX N1   N1   N 1 1 N N N 17.742 0.509  24.120 -5.345 2.385  1.759  N1   GTX 1  
GTX CA1  CA1  C 0 1 N N S 17.600 1.290  25.455 -4.894 2.818  0.429  CA1  GTX 2  
GTX C1   C1   C 0 1 N N N 16.664 2.425  25.167 -6.092 3.133  -0.430 C1   GTX 3  
GTX O11  O11  O 0 1 N N N 15.868 2.961  25.968 -7.176 2.685  -0.142 O11  GTX 4  
GTX O12  O12  O 0 1 N N N 16.717 2.897  23.846 -5.953 3.911  -1.515 O12  GTX 5  
GTX CB1  CB1  C 0 1 N N N 19.029 1.862  25.790 -4.079 1.699  -0.222 CB1  GTX 6  
GTX CG1  CG1  C 0 1 N N N 18.806 2.498  27.194 -2.800 1.465  0.583  CG1  GTX 7  
GTX CD1  CD1  C 0 1 N N N 20.116 2.970  27.755 -1.997 0.362  -0.058 CD1  GTX 8  
GTX OE1  OE1  O 0 1 N N N 21.177 2.997  27.105 -2.408 -0.182 -1.061 OE1  GTX 9  
GTX N2   N2   N 0 1 N N N 20.073 3.388  29.063 -0.823 -0.018 0.482  N2   GTX 10 
GTX CA2  CA2  C 0 1 N N R 21.313 3.887  29.665 -0.043 -1.090 -0.142 CA2  GTX 11 
GTX C2   C2   C 0 1 N N N 21.316 3.197  31.103 -0.537 -2.425 0.353  C2   GTX 12 
GTX O2   O2   O 0 1 N N N 20.225 3.115  31.630 -1.452 -2.476 1.148  O2   GTX 13 
GTX CB2  CB2  C 0 1 N N N 21.090 5.422  30.008 1.434  -0.926 0.225  CB2  GTX 14 
GTX SG2  SG2  S 0 1 N N N 21.306 6.260  28.446 2.030  0.681  -0.370 SG2  GTX 15 
GTX C1S  C1S  C 0 1 N N N 22.772 7.298  28.636 3.754  0.604  0.188  C1S  GTX 16 
GTX C2S  C2S  C 0 1 N N N 22.688 8.163  29.902 4.478  1.890  -0.214 C2S  GTX 17 
GTX C3S  C3S  C 0 1 N N N 23.968 8.212  30.745 5.932  1.825  0.256  C3S  GTX 18 
GTX C4S  C4S  C 0 1 N N N 23.829 8.880  32.142 6.656  3.112  -0.145 C4S  GTX 19 
GTX C5S  C5S  C 0 1 N N N 25.033 8.326  32.943 8.111  3.047  0.325  C5S  GTX 20 
GTX C6S  C6S  C 0 1 N N N 24.601 7.708  34.293 8.835  4.333  -0.077 C6S  GTX 21 
GTX N3   N3   N 0 1 N N N 22.488 2.834  31.569 0.036  -3.562 -0.089 N3   GTX 22 
GTX CA3  CA3  C 0 1 N N N 22.517 2.534  33.041 -0.445 -4.859 0.392  CA3  GTX 23 
GTX C3   C3   C 0 1 N N N 22.898 1.100  33.157 0.357  -5.962 -0.250 C3   GTX 24 
GTX O31  O31  O 0 1 N N N 22.886 0.555  34.300 1.241  -5.691 -1.028 O31  GTX 25 
GTX O32  O32  O 0 1 N N N 23.180 0.482  32.007 0.091  -7.244 0.044  O32  GTX 26 
GTX HN11 1HN1 H 0 0 N N N 18.378 -0.263 24.316 -5.883 3.124  2.188  HN11 GTX 27 
GTX HN12 2HN1 H 0 0 N N N 16.850 0.211  23.724 -5.920 1.561  1.667  HN12 GTX 28 
GTX HN13 3HN1 H 0 0 N N N 18.036 1.091  23.335 -4.544 2.175  2.334  HN13 GTX 29 
GTX HA1  HA1  H 0 1 N N N 17.223 0.668  26.300 -4.274 3.709  0.528  HA1  GTX 30 
GTX HO2  HO2  H 0 1 N N N 16.123 3.616  23.663 -6.722 4.113  -2.066 HO2  GTX 31 
GTX HB11 1HB1 H 0 0 N N N 19.858 1.119  25.735 -3.820 1.985  -1.242 HB11 GTX 32 
GTX HB12 2HB1 H 0 0 N N N 19.452 2.550  25.022 -4.670 0.783  -0.240 HB12 GTX 33 
GTX HG11 1HG1 H 0 0 N N N 18.044 3.311  27.168 -3.059 1.179  1.603  HG11 GTX 34 
GTX HG12 2HG1 H 0 0 N N N 18.278 1.803  27.889 -2.209 2.381  0.602  HG12 GTX 35 
GTX HN2  HN2  H 0 1 N N N 19.180 3.331  29.554 -0.494 0.417  1.284  HN2  GTX 36 
GTX HA2  HA2  H 0 1 N N N 22.207 3.711  29.022 -0.156 -1.039 -1.225 HA2  GTX 37 
GTX HB21 1HB2 H 0 0 N N N 20.120 5.640  30.512 2.014  -1.723 -0.239 HB21 GTX 38 
GTX HB22 2HB2 H 0 0 N N N 21.743 5.806  30.825 1.547  -0.977 1.308  HB22 GTX 39 
GTX HS11 1HS1 H 0 0 N N N 23.707 6.690  28.617 4.248  -0.251 -0.275 HS11 GTX 40 
GTX HS12 2HS1 H 0 0 N N N 22.952 7.919  27.728 3.780  0.495  1.272  HS12 GTX 41 
GTX HS21 1HS2 H 0 0 N N N 22.361 9.196  29.639 3.984  2.745  0.249  HS21 GTX 42 
GTX HS22 2HS2 H 0 0 N N N 21.826 7.839  30.531 4.451  1.998  -1.298 HS22 GTX 43 
GTX HS31 1HS3 H 0 0 N N N 24.391 7.186  30.854 6.426  0.971  -0.206 HS31 GTX 44 
GTX HS32 2HS3 H 0 0 N N N 24.785 8.703  30.167 5.959  1.717  1.341  HS32 GTX 45 
GTX HS41 1HS4 H 0 0 N N N 23.769 9.993  32.114 6.163  3.966  0.317  HS41 GTX 46 
GTX HS42 2HS4 H 0 0 N N N 22.839 8.719  32.630 6.630  3.220  -1.230 HS42 GTX 47 
GTX HS51 1HS5 H 0 0 N N N 25.621 7.598  32.336 8.605  2.192  -0.138 HS51 GTX 48 
GTX HS52 2HS5 H 0 0 N N N 25.814 9.107  33.088 8.137  2.938  1.409  HS52 GTX 49 
GTX HS61 1HS6 H 0 0 N N N 25.467 7.309  34.869 9.871  4.287  0.258  HS61 GTX 50 
GTX HS62 2HS6 H 0 0 N N N 24.012 8.435  34.899 8.808  4.441  -1.161 HS62 GTX 51 
GTX HS63 3HS6 H 0 0 N N N 23.819 6.926  34.147 8.341  5.188  0.386  HS63 GTX 52 
GTX HN3  HN3  H 0 1 N N N 23.253 2.791  30.895 0.767  -3.521 -0.725 HN3  GTX 53 
GTX HA31 1HA3 H 0 0 N N N 23.177 3.219  33.622 -0.332 -4.911 1.475  HA31 GTX 54 
GTX HA32 2HA3 H 0 0 N N N 21.566 2.786  33.566 -1.497 -4.976 0.131  HA32 GTX 55 
GTX HO3  HO3  H 0 1 N N N 23.423 -0.433 32.081 0.606  -7.952 -0.368 HO3  GTX 56 
# 
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 
GTX N1  CA1  SING N N 1  
GTX N1  HN11 SING N N 2  
GTX N1  HN12 SING N N 3  
GTX N1  HN13 SING N N 4  
GTX CA1 C1   SING N N 5  
GTX CA1 CB1  SING N N 6  
GTX CA1 HA1  SING N N 7  
GTX C1  O11  DOUB N N 8  
GTX C1  O12  SING N N 9  
GTX O12 HO2  SING N N 10 
GTX CB1 CG1  SING N N 11 
GTX CB1 HB11 SING N N 12 
GTX CB1 HB12 SING N N 13 
GTX CG1 CD1  SING N N 14 
GTX CG1 HG11 SING N N 15 
GTX CG1 HG12 SING N N 16 
GTX CD1 OE1  DOUB N N 17 
GTX CD1 N2   SING N N 18 
GTX N2  CA2  SING N N 19 
GTX N2  HN2  SING N N 20 
GTX CA2 C2   SING N N 21 
GTX CA2 CB2  SING N N 22 
GTX CA2 HA2  SING N N 23 
GTX C2  O2   DOUB N N 24 
GTX C2  N3   SING N N 25 
GTX CB2 SG2  SING N N 26 
GTX CB2 HB21 SING N N 27 
GTX CB2 HB22 SING N N 28 
GTX SG2 C1S  SING N N 29 
GTX C1S C2S  SING N N 30 
GTX C1S HS11 SING N N 31 
GTX C1S HS12 SING N N 32 
GTX C2S C3S  SING N N 33 
GTX C2S HS21 SING N N 34 
GTX C2S HS22 SING N N 35 
GTX C3S C4S  SING N N 36 
GTX C3S HS31 SING N N 37 
GTX C3S HS32 SING N N 38 
GTX C4S C5S  SING N N 39 
GTX C4S HS41 SING N N 40 
GTX C4S HS42 SING N N 41 
GTX C5S C6S  SING N N 42 
GTX C5S HS51 SING N N 43 
GTX C5S HS52 SING N N 44 
GTX C6S HS61 SING N N 45 
GTX C6S HS62 SING N N 46 
GTX C6S HS63 SING N N 47 
GTX N3  CA3  SING N N 48 
GTX N3  HN3  SING N N 49 
GTX CA3 C3   SING N N 50 
GTX CA3 HA31 SING N N 51 
GTX CA3 HA32 SING N N 52 
GTX C3  O31  DOUB N N 53 
GTX C3  O32  SING N N 54 
GTX O32 HO3  SING N N 55 
# 
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 
GTX SMILES           ACDLabs              10.04 "O=C(O)CNC(=O)C(NC(=O)CCC(C(=O)O)[NH3+])CSCCCCCC"                                                                                                                          
GTX SMILES_CANONICAL CACTVS               3.341 "CCCCCCSC[C@H](NC(=O)CC[C@H]([NH3+])C(O)=O)C(=O)NCC(O)=O"                                                                                                                  
GTX SMILES           CACTVS               3.341 "CCCCCCSC[CH](NC(=O)CC[CH]([NH3+])C(O)=O)C(=O)NCC(O)=O"                                                                                                                    
GTX SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CCCCCCSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)[NH3+]"                                                                                                                
GTX SMILES           "OpenEye OEToolkits" 1.5.0 "CCCCCCSCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)[NH3+]"                                                                                                                          
GTX InChI            InChI                1.03  "InChI=1S/C16H29N3O6S/c1-2-3-4-5-8-26-10-12(15(23)18-9-14(21)22)19-13(20)7-6-11(17)16(24)25/h11-12H,2-10,17H2,1H3,(H,18,23)(H,19,20)(H,21,22)(H,24,25)/p+1/t11-,12-/m0/s1" 
GTX InChIKey         InChI                1.03  HXJDWCWJDCOHDG-RYUDHWBXSA-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 
GTX "SYSTEMATIC NAME" ACDLabs              10.04 "N-[(4S)-4-ammonio-4-carboxybutanoyl]-S-hexyl-L-cysteinylglycine"                                                        
GTX "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(2S)-5-[[(2R)-1-(carboxymethylamino)-3-hexylsulfanyl-1-oxo-propan-2-yl]amino]-1-hydroxy-1,5-dioxo-pentan-2-yl]azanium" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
GTX "Create component"  1999-07-08 RCSB 
GTX "Modify descriptor" 2011-06-04 RCSB 
# 
