data_GSW
# 
_chem_comp.id                                    GSW 
_chem_comp.name                                  D-GAMMA-GLUTAMYL-L-CYSTEINYLGLYCINE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H17 N3 O6 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2005-12-22 
_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                        307.323 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     GSW 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        "OpenEye/OEToolkits V1.4.2" 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        2CAQ 
_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 
GSW O12  O12  O 0 1 N N N 1.222  12.417 42.679 -1.798 -6.680 -5.372 O12  GSW 1  
GSW C1   C1   C 0 1 N N N 2.319  12.782 43.088 -1.227 -6.759 -4.292 C1   GSW 2  
GSW O11  O11  O 0 1 N N N 2.889  13.837 42.694 0.120  -6.630 -4.159 O11  GSW 3  
GSW CA1  CA1  C 0 1 N N R 2.828  11.739 44.055 -1.898 -7.063 -2.967 CA1  GSW 4  
GSW N1   N1   N 0 1 N N N 2.097  11.782 45.327 -3.274 -7.370 -3.266 N1   GSW 5  
GSW CB1  CB1  C 0 1 N N N 4.334  11.619 44.219 -1.760 -5.871 -2.017 CB1  GSW 6  
GSW CG1  CG1  C 0 1 N N N 5.103  11.663 42.919 -2.371 -4.581 -2.566 CG1  GSW 7  
GSW CD1  CD1  C 0 1 N N N 6.175  10.590 42.782 -2.203 -3.386 -1.642 CD1  GSW 8  
GSW OE1  OE1  O 0 1 N N N 6.086  9.387  43.339 -1.651 -3.453 -0.547 OE1  GSW 9  
GSW N2   N2   N 0 1 N N N 7.158  10.891 42.061 -2.772 -2.241 -2.180 N2   GSW 10 
GSW CA2  CA2  C 0 1 N N R 8.207  9.945  41.770 -2.772 -0.972 -1.488 CA2  GSW 11 
GSW CB2  CB2  C 0 1 N N N 7.708  9.481  40.394 -1.516 -0.148 -1.781 CB2  GSW 12 
GSW SG2  SG2  S 0 1 N N N 8.918  8.420  39.564 -1.342 0.328  -3.532 SG2  GSW 13 
GSW C2   C2   C 0 1 N N N 9.562  10.591 41.696 -4.069 -0.234 -1.811 C2   GSW 14 
GSW O2   O2   O 0 1 N N N 9.713  11.788 41.139 -4.888 -0.645 -2.631 O2   GSW 15 
GSW N3   N3   N 0 1 N N N 10.483 9.893  42.232 -4.192 0.949  -1.095 N3   GSW 16 
GSW CA3  CA3  C 0 1 N N N 11.925 9.858  42.522 -5.322 1.836  -1.245 CA3  GSW 17 
GSW C3   C3   C 0 1 N N N 12.823 10.994 42.172 -5.013 2.826  -2.326 C3   GSW 18 
GSW O31  O31  O 0 1 N N N 12.343 12.131 41.908 -6.162 3.225  -2.931 O31  GSW 19 
GSW O32  O32  O 0 1 N N N 14.050 10.753 42.178 -3.906 3.234  -2.642 O32  GSW 20 
GSW H11  H11  H 0 1 N N N 2.339  14.274 42.054 0.609  -6.467 -4.994 H11  GSW 21 
GSW HA1  HA1  H 0 1 N N N 2.524  10.769 43.597 -1.469 -7.979 -2.548 HA1  GSW 22 
GSW H1N1 1H1N H 0 0 N N N 1.742  12.283 46.142 -3.826 -7.857 -2.580 H1N1 GSW 23 
GSW H1N2 2H1N H 0 0 N N N 2.006  11.558 46.318 -3.600 -7.281 -4.214 H1N2 GSW 24 
GSW HB11 1HB1 H 0 0 N N N 4.592  10.699 44.794 -2.251 -6.108 -1.063 HB11 GSW 25 
GSW HB12 2HB1 H 0 0 N N N 4.713  12.396 44.923 -0.701 -5.705 -1.781 HB12 GSW 26 
GSW HG11 1HG1 H 0 0 N N N 5.545  12.675 42.764 -1.951 -4.342 -3.550 HG11 GSW 27 
GSW HG12 2HG1 H 0 0 N N N 4.403  11.625 42.052 -3.450 -4.731 -2.700 HG12 GSW 28 
GSW H2   H2   H 0 1 N N N 7.216  11.831 41.670 -3.205 -2.296 -3.097 H2   GSW 29 
GSW HA2  HA2  H 0 1 N N N 8.203  9.104  42.502 -2.789 -1.219 -0.420 HA2  GSW 30 
GSW HB21 1HB2 H 0 0 N N N 7.420  10.347 39.753 -1.513 0.772  -1.189 HB21 GSW 31 
GSW HB22 2HB2 H 0 0 N N N 6.714  8.981  40.470 -0.622 -0.720 -1.507 HB22 GSW 32 
GSW H3   H3   H 0 1 N N N 10.064 9.038  42.597 -3.488 1.191  -0.405 H3   GSW 33 
GSW HA31 1HA3 H 0 0 N N N 12.344 8.936  42.057 -5.487 2.362  -0.301 HA31 GSW 34 
GSW HA32 2HA3 H 0 0 N N N 12.049 9.647  43.610 -6.203 1.250  -1.518 HA32 GSW 35 
GSW H31  H31  H 0 1 N N N 13.050 12.739 41.724 -5.992 3.874  -3.646 H31  GSW 36 
GSW HS1  HS1  H 0 1 N N N 8.515  8.166  38.355 -2.655 0.379  -3.789 HS1  GSW 37 
# 
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 
GSW O12 C1   DOUB N N 1  
GSW C1  O11  SING N N 2  
GSW C1  CA1  SING N N 3  
GSW O11 H11  SING N N 4  
GSW CA1 N1   SING N N 5  
GSW CA1 CB1  SING N N 6  
GSW CA1 HA1  SING N N 7  
GSW N1  H1N1 SING N N 8  
GSW N1  H1N2 SING N N 9  
GSW CB1 CG1  SING N N 10 
GSW CB1 HB11 SING N N 11 
GSW CB1 HB12 SING N N 12 
GSW CG1 CD1  SING N N 13 
GSW CG1 HG11 SING N N 14 
GSW CG1 HG12 SING N N 15 
GSW CD1 OE1  DOUB N N 16 
GSW CD1 N2   SING N N 17 
GSW N2  CA2  SING N N 18 
GSW N2  H2   SING N N 19 
GSW CA2 CB2  SING N N 20 
GSW CA2 C2   SING N N 21 
GSW CA2 HA2  SING N N 22 
GSW CB2 SG2  SING N N 23 
GSW CB2 HB21 SING N N 24 
GSW CB2 HB22 SING N N 25 
GSW C2  O2   DOUB N N 26 
GSW C2  N3   SING N N 27 
GSW N3  CA3  SING N N 28 
GSW N3  H3   SING N N 29 
GSW CA3 C3   SING N N 30 
GSW CA3 HA31 SING N N 31 
GSW CA3 HA32 SING N N 32 
GSW C3  O31  SING N N 33 
GSW C3  O32  DOUB N N 34 
GSW O31 H31  SING N N 35 
GSW HS1 SG2  SING N N 36 
# 
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 
GSW SMILES           ACDLabs              10.04 O=C(NCC(=O)O)C(NC(=O)CCC(C(=O)O)N)CS                                                                                                                        
GSW 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)/t5-,6+/m1/s1/f/h12-13,15,18H 
GSW InChIKey         InChI                1.02b RWSXRVCMGQZWBV-IIWAECSJDE                                                                                                                                   
GSW SMILES_CANONICAL CACTVS               3.341 N[C@H](CCC(=O)N[C@@H](CS)C(=O)NCC(O)=O)C(O)=O                                                                                                               
GSW SMILES           CACTVS               3.341 N[CH](CCC(=O)N[CH](CS)C(=O)NCC(O)=O)C(O)=O                                                                                                                  
GSW SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C(CC(=O)N[C@@H](CS)C(=O)NCC(=O)O)[C@H](C(=O)O)N                                                                                                             
GSW SMILES           "OpenEye OEToolkits" 1.5.0 C(CC(=O)NC(CS)C(=O)NCC(=O)O)C(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 
GSW "SYSTEMATIC NAME" ACDLabs              10.04 D-gamma-glutamyl-L-cysteinylglycine                                                                     
GSW "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R)-2-amino-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanyl-propan-2-yl]amino]-5-oxo-pentanoic acid" 
# 
