Chemical Components in the PDB

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GGC : Summary

Code

GGC

One-letter code

X

Molecule name

1-MENAPHTHYL GLUTATHIONE CONJUGATE

Systematic names

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

Formula

C21 H25 N3 O6 S

Formal charge

0

Molecular weight

447.505 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)C(N)CCC(=O)NC(C(=O)NCC(=O)O)CSCc2cccc1ccccc12
SMILES CACTVS 3.341 N[CH](CCC(=O)N[CH](CSCc1cccc2ccccc12)C(=O)NCC(O)=O)C(O)=O
SMILES OpenEye OEToolkits 1.5.0 c1ccc2c(c1)cccc2CSCC(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](CSCc1cccc2ccccc12)C(=O)NCC(O)=O)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 c1ccc2c(c1)cccc2CSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N

IUPAC InChI

InChI=1S/C21H25N3O6S/c22-16(21(29)30)8-9-18(25)24-17(20(28)23-10-19(26)27)12-31-11-14-6-3-5-13-4-1-2-7-15(13)14/h1-7,16-17H,8-12,22H2,(H,23,28)(H,24,25)(H,26,27)(H,29,30)/t16-,17-/m0/s1

IUPAC InChI key

IHZCIRSQSFPOLH-IRXDYDNUSA-N
GGC

wwPDB Information

Atom count

56 (31 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2001-03-28

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned