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- ChemComp-GSN: 2-AMINO-5-[1-(CARBOXYLATOMETHYLCARBAMOYL)-2-NITROSOSULFANYL-ETHYL... -

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Basic information

EntryDatabase: PDB chemical components / ID: GSN
NameName: 2-amino-5-[1-(carboxylatomethylcarbamoyl)-2-nitrososulfanyl-ethyl]amino-5-oxo-pentanoate
Synonyms: S-NITROSOGLUTATHIONE; S-NITROSO GAMMA-GLUTAMYLCYSTEINYLGLYCINE

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Chemical information

Composition
Formula: C10H14N4O7S / Number of atoms: 36 / Formula weight: 334.306 / Formal charge: -2
Others

2a2r

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: GSN / Model coordinates PDB-ID: 2A2R
History
Create componentJun 28, 2005
Modify descriptorJun 4, 2011
Modify synonymsMay 27, 2020
External linksUniChem / ChemSpider / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 10.04O=C(NC(C(=O)NCC([O-])=O)CSN=O)CCC(C([O-])=O)N
CACTVS 3.341N[CH](CCC(=O)N[CH](CSN=O)C(=O)NCC([O-])=O)C([O-])=O
OpenEye OEToolkits 1.5.0C(CC(=O)NC(CSN=O)C(=O)NCC(=O)[O-])C(C(=O)[O-])N

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SMILES CANONICAL

CACTVS 3.341N[C@@H](CCC(=O)N[C@@H](CSN=O)C(=O)NCC([O-])=O)C([O-])=O
OpenEye OEToolkits 1.5.0C(CC(=O)N[C@@H](CSN=O)C(=O)NCC(=O)[O-])[C@@H](C(=O)[O-])N

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InChI

InChI 1.03InChI=1S/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

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InChIKey

InChI 1.03HYHSBSXUHZOYLX-WDSKDSINSA-L

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SYSTEMATIC NAME

ACDLabs 10.04(2S)-2-amino-5-({(1R)-2-[(carboxylatomethyl)amino]-1-[(nitrososulfanyl)methyl]-2-oxoethyl}amino)-5-oxopentanoate
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

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PDB entries

Showing all 3 items

PDB-2a2r:
Crystal Structure of Glutathione Transferase Pi in complex with S-nitrosoglutathione

PDB-2a2s:
Crystal Structure of Human Glutathione Transferase in complex with S-nitrosoglutathione in the absence of reducing agent

PDB-6atr:
Crystal structure of hGSTA1-1 complexed with two GSH analogues in each subunit

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