data_GTT
# 
_chem_comp.id                                    GTT 
_chem_comp.name                                  GLUTATHIONE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H18 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                    2008-12-05 
_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                        308.331 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     GTT 
_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        1QH5 
_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 
GTT N1   N1   N 1 1 N N N 1.048  58.225 56.662 4.752  -2.226 -0.173 N1   GTT 1  
GTT CA1  CA1  C 0 1 N N S 0.871  59.588 56.104 4.783  -0.774 -0.397 CA1  GTT 2  
GTT C1   C1   C 0 1 N N N -0.496 60.215 56.508 5.993  -0.187 0.283  C1   GTT 3  
GTT O11  O11  O 0 1 N N N -1.571 59.771 56.035 6.542  -0.797 1.170  O11  GTT 4  
GTT O12  O12  O 0 1 N N N -0.482 61.173 57.315 6.460  1.013  -0.095 O12  GTT 5  
GTT CB1  CB1  C 0 1 N N N 1.094  59.529 54.566 3.516  -0.142 0.181  CB1  GTT 6  
GTT CG1  CG1  C 0 1 N N N 0.786  60.828 53.750 2.296  -0.644 -0.594 CG1  GTT 7  
GTT CD1  CD1  C 0 1 N N N 1.906  61.391 52.864 1.047  -0.021 -0.025 CD1  GTT 8  
GTT OE1  OE1  O 0 1 N N N 2.837  60.667 52.486 1.126  0.750  0.908  OE1  GTT 9  
GTT N2   N2   N 0 1 N N N 1.804  62.689 52.528 -0.156 -0.319 -0.553 N2   GTT 10 
GTT CA2  CA2  C 0 1 N N R 2.906  63.353 51.791 -1.370 0.287  0.000  CA2  GTT 11 
GTT C2   C2   C 0 1 N N N 4.083  63.869 52.719 -2.552 -0.602 -0.291 C2   GTT 12 
GTT O2   O2   O 0 1 N N N 5.146  64.211 52.199 -2.396 -1.639 -0.900 O2   GTT 13 
GTT CB2  CB2  C 0 1 N N N 2.310  64.526 50.984 -1.592 1.658  -0.641 CB2  GTT 14 
GTT SG2  SG2  S 0 1 N N N 1.164  64.023 49.635 -0.169 2.727  -0.291 SG2  GTT 15 
GTT N3   N3   N 0 1 N N N 3.760  64.003 54.025 -3.782 -0.243 0.126  N3   GTT 16 
GTT CA3  CA3  C 0 1 N N N 4.726  64.648 54.947 -4.932 -1.107 -0.156 CA3  GTT 17 
GTT C3   C3   C 0 1 N N N 4.982  63.873 56.237 -6.180 -0.483 0.413  C3   GTT 18 
GTT O31  O31  O 0 1 N N N 4.654  62.662 56.352 -6.116 0.574  0.995  O31  GTT 19 
GTT O32  O32  O 0 1 N N N 5.559  64.512 57.131 -7.363 -1.103 0.273  O32  GTT 20 
GTT HN11 1HN1 H 0 0 N N N 1.943  57.814 56.397 3.942  -2.619 -0.629 HN11 GTT 21 
GTT HN12 2HN1 H 0 0 N N N 0.925  58.221 57.674 4.704  -2.413 0.817  HN12 GTT 22 
GTT HN13 3HN1 H 0 0 N N N 0.271  57.616 56.402 5.587  -2.643 -0.554 HN13 GTT 23 
GTT HA1  HA1  H 0 1 N N N 1.632  60.274 56.541 4.835  -0.573 -1.467 HA1  GTT 24 
GTT HO2  HO2  H 0 1 N N N -1.315 61.555 57.561 7.236  1.389  0.341  HO2  GTT 25 
GTT HB11 1HB1 H 0 0 N N N 2.137  59.196 54.354 3.418  -0.417 1.231  HB11 GTT 26 
GTT HB12 2HB1 H 0 0 N N N 0.515  58.676 54.139 3.579  0.943  0.094  HB12 GTT 27 
GTT HG11 1HG1 H 0 0 N N N -0.127 60.666 53.131 2.394  -0.368 -1.644 HG11 GTT 28 
GTT HG12 2HG1 H 0 0 N N N 0.430  61.624 54.444 2.232  -1.729 -0.508 HG12 GTT 29 
GTT HN2  HN2  H 0 1 N N N 0.938  63.144 52.816 -0.218 -0.935 -1.300 HN2  GTT 30 
GTT HA2  HA2  H 0 1 N N N 3.368  62.590 51.121 -1.259 0.403  1.078  HA2  GTT 31 
GTT HB21 1HB2 H 0 0 N N N 1.809  65.251 51.666 -1.703 1.542  -1.719 HB21 GTT 32 
GTT HB22 2HB2 H 0 0 N N N 3.124  65.171 50.580 -2.495 2.109  -0.229 HB22 GTT 33 
GTT HSG  HSG  H 0 1 N N N 0.797  64.745 49.138 -0.558 3.848  -0.924 HSG  GTT 34 
GTT HN3  HN3  H 0 1 N N N 2.846  63.640 54.297 -3.907 0.586  0.614  HN3  GTT 35 
GTT HA31 1HA3 H 0 0 N N N 5.687  64.854 54.420 -5.043 -1.223 -1.234 HA31 GTT 36 
GTT HA32 2HA3 H 0 0 N N N 4.406  65.691 55.177 -4.773 -2.084 0.300  HA32 GTT 37 
GTT HO3  HO3  H 0 1 N N N 5.718  64.029 57.933 -8.164 -0.703 0.638  HO3  GTT 38 
# 
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 
GTT N1  CA1  SING N N 1  
GTT N1  HN11 SING N N 2  
GTT N1  HN12 SING N N 3  
GTT N1  HN13 SING N N 4  
GTT CA1 C1   SING N N 5  
GTT CA1 CB1  SING N N 6  
GTT CA1 HA1  SING N N 7  
GTT C1  O11  DOUB N N 8  
GTT C1  O12  SING N N 9  
GTT O12 HO2  SING N N 10 
GTT CB1 CG1  SING N N 11 
GTT CB1 HB11 SING N N 12 
GTT CB1 HB12 SING N N 13 
GTT CG1 CD1  SING N N 14 
GTT CG1 HG11 SING N N 15 
GTT CG1 HG12 SING N N 16 
GTT CD1 OE1  DOUB N N 17 
GTT CD1 N2   SING N N 18 
GTT N2  CA2  SING N N 19 
GTT N2  HN2  SING N N 20 
GTT CA2 C2   SING N N 21 
GTT CA2 CB2  SING N N 22 
GTT CA2 HA2  SING N N 23 
GTT C2  O2   DOUB N N 24 
GTT C2  N3   SING N N 25 
GTT CB2 SG2  SING N N 26 
GTT CB2 HB21 SING N N 27 
GTT CB2 HB22 SING N N 28 
GTT SG2 HSG  SING N N 29 
GTT N3  CA3  SING N N 30 
GTT N3  HN3  SING N N 31 
GTT CA3 C3   SING N N 32 
GTT CA3 HA31 SING N N 33 
GTT CA3 HA32 SING N N 34 
GTT C3  O31  DOUB N N 35 
GTT C3  O32  SING N N 36 
GTT O32 HO3  SING N N 37 
# 
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 
GTT SMILES           ACDLabs              10.04 O=C(NCC(=O)O)C(NC(=O)CCC(C(=O)O)[NH3+])CS                                                                                                                                      
GTT InChI            InChI                1.02b InChI=1/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/p+1/t5-,6-/m0/s1/fC10H18N3O6S/h11-13,15,18H/q+1 
GTT InChIKey         InChI                1.02b RWSXRVCMGQZWBV-ZKVHOTLQDA                                                                                                                                                      
GTT SMILES_CANONICAL CACTVS               3.341 [NH3+][C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(O)=O)C(O)=O                                                                                                                            
GTT SMILES           CACTVS               3.341 [NH3+][CH](CCC(=O)N[CH](CS)C(=O)NCC(O)=O)C(O)=O                                                                                                                                
GTT SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C(CC(=O)N[C@@H](CS)C(=O)NCC(=O)O)[C@@H](C(=O)O)[NH3+]                                                                                                                          
GTT SMILES           "OpenEye OEToolkits" 1.5.0 C(CC(=O)NC(CS)C(=O)NCC(=O)O)C(C(=O)O)[NH3+]                                                                                                                                    
# 
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 
GTT "SYSTEMATIC NAME" ACDLabs              10.04 N-[(4S)-4-ammonio-4-carboxybutanoyl]-L-cysteinylglycine                                                           
GTT "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 [(2S)-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanyl-propan-2-yl]amino]-1-hydroxy-1,5-dioxo-pentan-2-yl]azanium 
# 
