Chemical Components in the PDB

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GTB : Summary

Code

GTB

One-letter code

X

Molecule name

S-(P-NITROBENZYL)GLUTATHIONE

Systematic names

ProgramVersionName
ACDLabs 12.01 L-gamma-glutamyl-S-(4-nitrobenzyl)-L-cysteinylglycine
OpenEye OEToolkits 1.7.0 (2S)-2-azanyl-5-[[(2R)-1-(carboxymethylamino)-3-[(4-nitrophenyl)methylsulfanyl]-1-oxo-propan-2-yl]amino]-5-oxo-pentanoic acid

Formula

C17 H22 N4 O8 S

Formal charge

0

Molecular weight

442.444 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=[N+]([O-])c1ccc(cc1)CSCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N
SMILES CACTVS 3.370 N[CH](CCC(=O)N[CH](CSCc1ccc(cc1)[N+]([O-])=O)C(=O)NCC(O)=O)C(O)=O
SMILES OpenEye OEToolkits 1.7.0 c1cc(ccc1CSCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N)[N+](=O)[O-]
Canonical SMILES CACTVS 3.370 N[C@@H](CCC(=O)N[C@@H](CSCc1ccc(cc1)[N+]([O-])=O)C(=O)NCC(O)=O)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.0 c1cc(ccc1CSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)[N+](=O)[O-]

IUPAC InChI

InChI=1S/C17H22N4O8S/c18-12(17(26)27)5-6-14(22)20-13(16(25)19-7-15(23)24)9-30-8-10-1-3-11(4-2-10)21(28)29/h1-4,12-13H,5-9,18H2,(H,19,25)(H,20,22)(H,23,24)(H,26,27)/t12-,13-/m0/s1

IUPAC InChI key

OAWORKDPTSAMBZ-STQMWFEESA-N
GTB

wwPDB Information

Atom count

52 (30 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