data_GTY
# 
_chem_comp.id                                    GTY 
_chem_comp.name                                  L-GAMMA-GLUTAMYL-S-OCTYL-D-CYSTEINYLGLYCINE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C18 H33 N3 O6 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         S-OCTYLGLUTATHIONE 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2004-08-09 
_chem_comp.pdbx_modified_date                    2008-10-14 
_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                        419.536 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     GTY 
_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        1U88 
_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 
GTY N1   N1   N 0 1 N N N 23.831 39.986 -8.219  -5.402 3.439  1.787  N1   GTY 1  
GTY CA1  CA1  C 0 1 N N S 24.618 39.297 -9.292  -4.869 3.753  0.454  CA1  GTY 2  
GTY C1   C1   C 0 1 N N N 25.116 38.008 -8.646  -5.964 4.342  -0.398 C1   GTY 3  
GTY O11  O11  O 0 1 N N N 25.814 37.194 -9.269  -7.122 4.164  -0.102 O11  GTY 4  
GTY O12  O12  O 0 1 N N N 24.787 37.824 -7.491  -5.652 5.065  -1.485 O12  GTY 5  
GTY CB1  CB1  C 0 1 N N N 25.740 40.259 -9.744  -4.347 2.472  -0.201 CB1  GTY 6  
GTY CG1  CG1  C 0 1 N N N 26.713 39.846 -10.861 -3.154 1.942  0.597  CG1  GTY 7  
GTY CD1  CD1  C 0 1 N N N 28.180 40.120 -10.529 -2.640 0.681  -0.048 CD1  GTY 8  
GTY OE1  OE1  O 0 1 N N N 28.643 39.721 -9.457  -3.175 0.249  -1.047 OE1  GTY 9  
GTY N2   N2   N 0 1 N N N 28.893 40.801 -11.473 -1.585 0.033  0.485  N2   GTY 10 
GTY CA2  CA2  C 0 1 N N R 30.342 41.214 -11.435 -1.085 -1.193 -0.142 CA2  GTY 11 
GTY C2   C2   C 0 1 N N N 30.907 41.480 -12.841 -1.879 -2.373 0.358  C2   GTY 12 
GTY O2   O2   O 0 1 N N N 31.666 42.448 -13.010 -2.774 -2.206 1.159  O2   GTY 13 
GTY CB2  CB2  C 0 1 N N N 31.255 40.192 -10.729 0.391  -1.383 0.215  CB2  GTY 14 
GTY SG2  SG2  S 0 1 N N N 32.420 40.800 -9.443  1.346  0.036  -0.386 SG2  GTY 15 
GTY C1S  C1S  C 0 1 N N N 31.465 40.916 -7.907  3.007  -0.447 0.161  C1S  GTY 16 
GTY C2S  C2S  C 0 1 N N N 31.086 42.313 -7.415  4.012  0.632  -0.248 C2S  GTY 17 
GTY C3S  C3S  C 0 1 N N N 29.780 42.856 -7.983  5.413  0.224  0.214  C3S  GTY 18 
GTY C4S  C4S  C 0 1 N N N 29.515 44.253 -7.423  6.418  1.303  -0.195 C4S  GTY 19 
GTY C5S  C5S  C 0 1 N N N 28.217 44.893 -7.914  7.819  0.895  0.266  C5S  GTY 20 
GTY C6S  C6S  C 0 1 N N N 26.977 44.315 -7.232  8.824  1.973  -0.142 C6S  GTY 21 
GTY C7S  C7S  C 0 1 N N N 25.744 45.011 -7.792  10.225 1.566  0.319  C7S  GTY 22 
GTY C8S  C8S  C 0 1 N N N 24.642 44.031 -8.151  11.230 2.644  -0.090 C8S  GTY 23 
GTY N3   N3   N 0 1 N N N 30.544 40.629 -13.854 -1.594 -3.613 -0.085 N3   GTY 24 
GTY CA3  CA3  C 0 1 N N N 31.019 40.771 -15.262 -2.365 -4.760 0.401  CA3  GTY 25 
GTY C3   C3   C 0 1 N N N 30.010 41.520 -16.157 -1.851 -6.021 -0.244 C3   GTY 26 
GTY O31  O31  O 0 1 N N N 29.025 40.876 -16.655 -2.411 -7.204 0.054  O31  GTY 27 
GTY O32  O32  O 0 1 N N N 30.194 42.775 -16.384 -0.934 -5.968 -1.029 O32  GTY 28 
GTY HN11 1HN1 H 0 0 N N N 24.350 40.131 -7.353  -5.826 4.285  2.136  HN11 GTY 29 
GTY HN12 2HN1 H 0 0 N N N 23.498 40.848 -8.651  -6.149 2.775  1.652  HN12 GTY 30 
GTY HA1  HA1  H 0 1 N N N 24.045 39.039 -10.213 -4.055 4.471  0.547  HA1  GTY 31 
GTY H12  H12  H 0 1 N N N 25.097 37.021 -7.089  -6.355 5.443  -2.032 H12  GTY 32 
GTY HB11 1HB1 H 0 0 N N N 26.337 40.547 -8.847  -4.034 2.688  -1.222 HB11 GTY 33 
GTY HB12 2HB1 H 0 0 N N N 25.275 41.232 -10.026 -5.138 1.722  -0.214 HB12 GTY 34 
GTY HG11 1HG1 H 0 0 N N N 26.431 40.327 -11.826 -3.467 1.726  1.618  HG11 GTY 35 
GTY HG12 2HG1 H 0 0 N N N 26.565 38.776 -11.136 -2.363 2.692  0.610  HG12 GTY 36 
GTY HN2  HN2  H 0 1 N N N 28.295 41.019 -12.270 -1.157 0.378  1.284  HN2  GTY 37 
GTY HA2  HA2  H 0 1 N N N 30.344 42.158 -10.841 -1.190 -1.117 -1.224 HA2  GTY 38 
GTY HB21 1HB2 H 0 0 N N N 31.829 39.626 -11.499 0.763  -2.296 -0.251 HB21 GTY 39 
GTY HB22 2HB2 H 0 0 N N N 30.624 39.383 -10.293 0.496  -1.460 1.298  HB22 GTY 40 
GTY H1S1 1H1S H 0 0 N N N 32.004 40.373 -7.096  3.281  -1.394 -0.303 H1S1 GTY 41 
GTY H1S2 2H1S H 0 0 N N N 30.544 40.295 -7.998  3.014  -0.558 1.245  H1S2 GTY 42 
GTY H2S1 1H2S H 0 0 N N N 31.919 43.030 -7.606  3.738  1.579  0.217  H2S1 GTY 43 
GTY H2S2 2H2S H 0 0 N N N 31.063 42.338 -6.300  4.005  0.743  -1.332 H2S2 GTY 44 
GTY H3S1 1H3S H 0 0 N N N 28.925 42.163 -7.805  5.687  -0.723 -0.251 H3S1 GTY 45 
GTY H3S2 2H3S H 0 0 N N N 29.769 42.842 -9.098  5.420  0.113  1.298  H3S2 GTY 46 
GTY H4S1 1H4S H 0 0 N N N 30.381 44.925 -7.627  6.144  2.250  0.269  H4S1 GTY 47 
GTY H4S2 2H4S H 0 0 N N N 29.544 44.237 -6.308  6.411  1.414  -1.279 H4S2 GTY 48 
GTY H5S1 1H5S H 0 0 N N N 28.132 44.823 -9.023  8.093  -0.052 -0.198 H5S1 GTY 49 
GTY H5S2 2H5S H 0 0 N N N 28.252 46.002 -7.805  7.826  0.784  1.351  H5S2 GTY 50 
GTY H6S1 1H6S H 0 0 N N N 27.034 44.376 -6.120  8.550  2.921  0.322  H6S1 GTY 51 
GTY H6S2 2H6S H 0 0 N N N 26.919 43.205 -7.322  8.817  2.085  -1.227 H6S2 GTY 52 
GTY H7S1 1H7S H 0 0 N N N 26.007 45.657 -8.662  10.499 0.619  -0.145 H7S1 GTY 53 
GTY H7S2 2H7S H 0 0 N N N 25.373 45.796 -7.093  10.232 1.455  1.403  H7S2 GTY 54 
GTY H8S1 1H8S H 0 0 N N N 24.379 43.385 -7.281  12.228 2.354  0.239  H8S1 GTY 55 
GTY H8S2 2H8S H 0 0 N N N 23.739 44.541 -8.561  11.223 2.756  -1.174 H8S2 GTY 56 
GTY H8S3 3H8S H 0 0 N N N 25.014 43.246 -8.850  10.956 3.592  0.375  H8S3 GTY 57 
GTY HN3  HN3  H 0 1 N N N 29.915 39.883 -13.557 -0.878 -3.747 -0.725 HN3  GTY 58 
GTY HA31 1HA3 H 0 0 N N N 31.281 39.779 -15.698 -2.260 -4.836 1.483  HA31 GTY 59 
GTY HA32 2HA3 H 0 0 N N N 32.023 41.255 -15.299 -3.416 -4.625 0.147  HA32 GTY 60 
GTY H31  H31  H 0 1 N N N 28.404 41.337 -17.206 -2.081 -8.013 -0.360 H31  GTY 61 
# 
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 
GTY N1  CA1  SING N N 1  
GTY N1  HN11 SING N N 2  
GTY N1  HN12 SING N N 3  
GTY CA1 C1   SING N N 4  
GTY CA1 CB1  SING N N 5  
GTY CA1 HA1  SING N N 6  
GTY C1  O11  DOUB N N 7  
GTY C1  O12  SING N N 8  
GTY O12 H12  SING N N 9  
GTY CB1 CG1  SING N N 10 
GTY CB1 HB11 SING N N 11 
GTY CB1 HB12 SING N N 12 
GTY CG1 CD1  SING N N 13 
GTY CG1 HG11 SING N N 14 
GTY CG1 HG12 SING N N 15 
GTY CD1 OE1  DOUB N N 16 
GTY CD1 N2   SING N N 17 
GTY N2  CA2  SING N N 18 
GTY N2  HN2  SING N N 19 
GTY CA2 C2   SING N N 20 
GTY CA2 CB2  SING N N 21 
GTY CA2 HA2  SING N N 22 
GTY C2  O2   DOUB N N 23 
GTY C2  N3   SING N N 24 
GTY CB2 SG2  SING N N 25 
GTY CB2 HB21 SING N N 26 
GTY CB2 HB22 SING N N 27 
GTY SG2 C1S  SING N N 28 
GTY C1S C2S  SING N N 29 
GTY C1S H1S1 SING N N 30 
GTY C1S H1S2 SING N N 31 
GTY C2S C3S  SING N N 32 
GTY C2S H2S1 SING N N 33 
GTY C2S H2S2 SING N N 34 
GTY C3S C4S  SING N N 35 
GTY C3S H3S1 SING N N 36 
GTY C3S H3S2 SING N N 37 
GTY C4S C5S  SING N N 38 
GTY C4S H4S1 SING N N 39 
GTY C4S H4S2 SING N N 40 
GTY C5S C6S  SING N N 41 
GTY C5S H5S1 SING N N 42 
GTY C5S H5S2 SING N N 43 
GTY C6S C7S  SING N N 44 
GTY C6S H6S1 SING N N 45 
GTY C6S H6S2 SING N N 46 
GTY C7S C8S  SING N N 47 
GTY C7S H7S1 SING N N 48 
GTY C7S H7S2 SING N N 49 
GTY C8S H8S1 SING N N 50 
GTY C8S H8S2 SING N N 51 
GTY C8S H8S3 SING N N 52 
GTY N3  CA3  SING N N 53 
GTY N3  HN3  SING N N 54 
GTY CA3 C3   SING N N 55 
GTY CA3 HA31 SING N N 56 
GTY CA3 HA32 SING N N 57 
GTY C3  O31  SING N N 58 
GTY C3  O32  DOUB N N 59 
GTY O31 H31  SING N N 60 
# 
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 
GTY SMILES           ACDLabs              10.04 O=C(O)C(N)CCC(=O)NC(C(=O)NCC(=O)O)CSCCCCCCCC                                                                                                                                              
GTY InChI            InChI                1.02b InChI=1/C18H33N3O6S/c1-2-3-4-5-6-7-10-28-12-14(17(25)20-11-16(23)24)21-15(22)9-8-13(19)18(26)27/h13-14H,2-12,19H2,1H3,(H,20,25)(H,21,22)(H,23,24)(H,26,27)/t13-,14-/m0/s1/f/h20-21,23,26H 
GTY InChIKey         InChI                1.02b MJWCZWAVSJZQNL-LENNABJFDH                                                                                                                                                                 
GTY SMILES_CANONICAL CACTVS               3.341 CCCCCCCCSC[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(O)=O                                                                                                                                      
GTY SMILES           CACTVS               3.341 CCCCCCCCSC[CH](NC(=O)CC[CH](N)C(O)=O)C(=O)NCC(O)=O                                                                                                                                        
GTY SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCCCCCCCSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N                                                                                                                                    
GTY SMILES           "OpenEye OEToolkits" 1.5.0 CCCCCCCCSCC(C(=O)NCC(=O)O)NC(=O)CCC(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 
GTY "SYSTEMATIC NAME" ACDLabs              10.04 L-gamma-glutamyl-S-octyl-L-cysteinylglycine                                                                  
GTY "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-octylsulfanyl-1-oxo-propan-2-yl]amino]-5-oxo-pentanoic acid" 
# 
