Chemical Components in the PDB

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GTY : Summary

Code

GTY

One-letter code

X

Molecule name

L-GAMMA-GLUTAMYL-S-OCTYL-D-CYSTEINYLGLYCINE

Synonyms

S-OCTYLGLUTATHIONE

Systematic names

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

Formula

C18 H33 N3 O6 S

Formal charge

0

Molecular weight

419.536 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)C(N)CCC(=O)NC(C(=O)NCC(=O)O)CSCCCCCCCC
SMILES CACTVS 3.341 CCCCCCCCSC[CH](NC(=O)CC[CH](N)C(O)=O)C(=O)NCC(O)=O
SMILES OpenEye OEToolkits 1.5.0 CCCCCCCCSCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N
Canonical SMILES CACTVS 3.341 CCCCCCCCSC[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 CCCCCCCCSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N

IUPAC InChI

InChI=1S/C18H33N3O6S/c1-2-3-4-5-6-7-10-28-12-14(17(25)20-11-16(23)24)21-15(22)9-8-13(19)18(26)27/h13-14H,2-12,19H2,1H3,(H,20,25)(H,21,22)(H,23,24)(H,26,27)/t13-,14-/m0/s1

IUPAC InChI key

MJWCZWAVSJZQNL-KBPBESRZSA-N
GTY

wwPDB Information

Atom count

61 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2004-08-09

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned