data_GSN
# 
_chem_comp.id                                    GSN 
_chem_comp.name                                  2-AMINO-5-[1-(CARBOXYLATOMETHYLCARBAMOYL)-2-NITROSOSULFANYL-ETHYL]AMINO-5-OXO-PENTANOATE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H14 N4 O7 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "S-NITROSOGLUTATHIONE, S-NITROSO GAMMA-GLUTAMYLCYSTEINYLGLYCINE" 
_chem_comp.pdbx_formal_charge                    -2 
_chem_comp.pdbx_initial_date                     2005-06-28 
_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                        334.306 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     GSN 
_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        2A2R 
_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 
GSN OXT  OXT  O -1 1 N N N 15.202 8.367  25.070 6.501  1.341  -1.025 OXT  GSN 1  
GSN C    C    C 0  1 N N N 14.849 8.787  23.945 5.855  0.541  -0.369 C    GSN 2  
GSN O    O    O 0  1 N N N 15.328 8.430  22.848 6.190  -0.631 -0.335 O    GSN 3  
GSN CA   CA   C 0  1 N N S 13.741 9.842  23.907 4.642  1.000  0.399  CA   GSN 4  
GSN N    N    N 0  1 N N N 13.846 10.613 22.660 4.587  2.468  0.394  N    GSN 5  
GSN CB   CB   C 0  1 N N N 12.362 9.181  23.978 3.380  0.440  -0.259 CB   GSN 6  
GSN CAG  CAG  C 0  1 N N N 12.104 8.533  25.340 2.159  0.802  0.589  CAG  GSN 7  
GSN CAH  CAH  C 0  1 N N N 10.722 7.878  25.411 0.915  0.250  -0.059 CAH  GSN 8  
GSN OAI  OAI  O 0  1 N N N 9.940  7.931  24.463 0.997  -0.371 -1.097 OAI  GSN 9  
GSN NAJ  NAJ  N 0  1 N N N 10.462 7.280  26.571 -0.288 0.448  0.516  NAJ  GSN 10 
GSN CAK  CAK  C 0  1 N N R 9.200  6.581  26.853 -1.497 -0.089 -0.114 CAK  GSN 11 
GSN CAL  CAL  C 0  1 N N N 9.480  5.080  26.957 -1.694 -1.544 0.316  CAL  GSN 12 
GSN SAM  SAM  S 0  1 N N N 10.238 4.374  25.447 -0.261 -2.524 -0.197 SAM  GSN 13 
GSN NAN  NAN  N 0  1 N N N 8.988  4.516  24.410 0.783  -2.052 0.863  NAN  GSN 14 
GSN OAV  OAV  O 0  1 N N N 9.123  4.074  23.066 1.914  -2.504 0.846  OAV  GSN 15 
GSN CAO  CAO  C 0  1 N N N 8.630  7.081  28.184 -2.690 0.727  0.312  CAO  GSN 16 
GSN OAP  OAP  O 0  1 N N N 9.377  7.445  29.090 -2.545 1.664  1.068  OAP  GSN 17 
GSN NAQ  NAQ  N 0  1 N N N 7.302  7.096  28.263 -3.919 0.415  -0.146 NAQ  GSN 18 
GSN CAR  CAR  C 0  1 N N N 6.596  7.533  29.477 -5.078 1.208  0.269  CAR  GSN 19 
GSN CAS  CAS  C 0  1 N N N 5.976  8.918  29.279 -6.322 0.657  -0.379 CAS  GSN 20 
GSN OAU  OAU  O -1 1 N N N 5.299  9.372  30.227 -7.404 1.176  -0.163 OAU  GSN 21 
GSN OAT  OAT  O 0  1 N N N 6.194  9.494  28.192 -6.247 -0.310 -1.119 OAT  GSN 22 
GSN HA   HA   H 0  1 N N N 13.859 10.508 24.775 4.706  0.643  1.426  HA   GSN 23 
GSN HN1  1HN  H 0  1 N N N 14.684 10.356 22.179 5.478  2.793  0.739  HN1  GSN 24 
GSN HN2  2HN  H 0  1 N N N 13.870 11.590 22.873 4.529  2.753  -0.573 HN2  GSN 25 
GSN HB1  1HB  H 0  1 N N N 12.323 8.392  23.213 3.269  0.868  -1.256 HB1  GSN 26 
GSN HB2  2HB  H 0  1 N N N 11.595 9.950  23.804 3.460  -0.644 -0.336 HB2  GSN 27 
GSN HAG1 1HAG H 0  0 N N N 12.148 9.321  26.106 2.270  0.375  1.586  HAG1 GSN 28 
GSN HAG2 2HAG H 0  0 N N N 12.868 7.761  25.512 2.078  1.886  0.666  HAG2 GSN 29 
GSN HAJ  HAJ  H 0  1 N N N 11.160 7.308  27.287 -0.354 0.945  1.346  HAJ  GSN 30 
GSN HAK  HAK  H 0  1 N N N 8.476  6.774  26.047 -1.394 -0.041 -1.198 HAK  GSN 31 
GSN HAL1 1HAL H 0  0 N N N 8.513  4.577  27.103 -1.797 -1.591 1.400  HAL1 GSN 32 
GSN HAL2 2HAL H 0  0 N N N 10.172 4.918  27.796 -2.593 -1.943 -0.153 HAL2 GSN 33 
GSN HAQ  HAQ  H 0  1 N N N 6.767  6.801  27.472 -4.035 -0.334 -0.750 HAQ  GSN 34 
GSN HAR1 1HAR H 0  0 N N N 7.318  7.585  30.305 -5.182 1.161  1.353  HAR1 GSN 35 
GSN HAR2 2HAR H 0  0 N N N 5.797  6.812  29.706 -4.938 2.245  -0.037 HAR2 GSN 36 
# 
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 
GSN OXT C    SING N N 1  
GSN C   O    DOUB N N 2  
GSN C   CA   SING N N 3  
GSN CA  N    SING N N 4  
GSN CA  CB   SING N N 5  
GSN CA  HA   SING N N 6  
GSN N   HN1  SING N N 7  
GSN N   HN2  SING N N 8  
GSN CB  CAG  SING N N 9  
GSN CB  HB1  SING N N 10 
GSN CB  HB2  SING N N 11 
GSN CAG CAH  SING N N 12 
GSN CAG HAG1 SING N N 13 
GSN CAG HAG2 SING N N 14 
GSN CAH OAI  DOUB N N 15 
GSN CAH NAJ  SING N N 16 
GSN NAJ CAK  SING N N 17 
GSN NAJ HAJ  SING N N 18 
GSN CAK CAL  SING N N 19 
GSN CAK CAO  SING N N 20 
GSN CAK HAK  SING N N 21 
GSN CAL SAM  SING N N 22 
GSN CAL HAL1 SING N N 23 
GSN CAL HAL2 SING N N 24 
GSN SAM NAN  SING N N 25 
GSN NAN OAV  DOUB N N 26 
GSN CAO OAP  DOUB N N 27 
GSN CAO NAQ  SING N N 28 
GSN NAQ CAR  SING N N 29 
GSN NAQ HAQ  SING N N 30 
GSN CAR CAS  SING N N 31 
GSN CAR HAR1 SING N N 32 
GSN CAR HAR2 SING N N 33 
GSN CAS OAU  SING N N 34 
GSN CAS OAT  DOUB N N 35 
# 
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 
GSN SMILES           ACDLabs              10.04 O=C(NC(C(=O)NCC([O-])=O)CSN=O)CCC(C([O-])=O)N                                                                                                                               
GSN InChI            InChI                1.02b InChI=1/C10H16N4O7S/c11-5(10(19)20)1-2-7(15)13-6(4-22-14-21)9(18)12-3-8(16)17/h5-6H,1-4,11H2,(H,12,18)(H,13,15)(H,16,17)(H,19,20)/p-2/t5-,6-/m0/s1/fC10H14N4O7S/h12-13H/q-2 
GSN InChIKey         InChI                1.02b HYHSBSXUHZOYLX-DHPKMPIDDL                                                                                                                                                   
GSN SMILES_CANONICAL CACTVS               3.341 N[C@@H](CCC(=O)N[C@@H](CSN=O)C(=O)NCC([O-])=O)C([O-])=O                                                                                                                     
GSN SMILES           CACTVS               3.341 N[CH](CCC(=O)N[CH](CSN=O)C(=O)NCC([O-])=O)C([O-])=O                                                                                                                         
GSN SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C(CC(=O)N[C@@H](CSN=O)C(=O)NCC(=O)[O-])[C@@H](C(=O)[O-])N                                                                                                                   
GSN SMILES           "OpenEye OEToolkits" 1.5.0 C(CC(=O)NC(CSN=O)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 
GSN "SYSTEMATIC NAME" ACDLabs              10.04 (2S)-2-amino-5-({(1R)-2-[(carboxylatomethyl)amino]-1-[(nitrososulfanyl)methyl]-2-oxoethyl}amino)-5-oxopentanoate 
GSN "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (2S)-2-amino-5-[[(2R)-3-nitrososulfanyl-1-[(2-oxido-2-oxo-ethyl)amino]-1-oxo-propan-2-yl]amino]-5-oxo-pentanoate 
# 
