Chemical Components in the PDB

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GSB : Summary

Code

GSB

One-letter code

X

Molecule name

S-BENZYL-GLUTATHIONE

Systematic names

ProgramVersionName
ACDLabs 10.04 L-gamma-glutamyl-S-benzyl-L-cysteinylglycine
OpenEye OEToolkits 1.5.0 (2S)-2-amino-5-[[(2R)-3-benzylsulfanyl-1-(carboxymethylamino)-1-oxo-propan-2-yl]amino]-5-oxo-pentanoic acid

Formula

C17 H23 N3 O6 S

Formal charge

0

Molecular weight

397.446 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)C(N)CCC(=O)NC(C(=O)NCC(=O)O)CSCc1ccccc1
SMILES CACTVS 3.341 N[CH](CCC(=O)N[CH](CSCc1ccccc1)C(=O)NCC(O)=O)C(O)=O
SMILES OpenEye OEToolkits 1.5.0 c1ccc(cc1)CSCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N
Canonical SMILES CACTVS 3.341 N[C@@H](CCC(=O)N[C@@H](CSCc1ccccc1)C(=O)NCC(O)=O)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 c1ccc(cc1)CSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N

IUPAC InChI

InChI=1S/C17H23N3O6S/c18-12(17(25)26)6-7-14(21)20-13(16(24)19-8-15(22)23)10-27-9-11-4-2-1-3-5-11/h1-5,12-13H,6-10,18H2,(H,19,24)(H,20,21)(H,22,23)(H,25,26)/t12-,13-/m0/s1

IUPAC InChI key

XYJWEQWNNKNSFU-STQMWFEESA-N
GSB

wwPDB Information

Atom count

50 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

1999-07-08

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned