Chemical Components in the PDB

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GVX : Summary

Code

GVX

One-letter code

X

Molecule name

L-gamma-glutamyl-S-[(2-phenylethyl)carbamothioyl]-L-cysteinylglycine

Systematic names

ProgramVersionName
ACDLabs 12.01 L-gamma-glutamyl-S-[(2-phenylethyl)carbamothioyl]-L-cysteinylglycine
OpenEye OEToolkits 2.0.4 (2~{S})-2-azanyl-5-[[(2~{R})-1-(2-hydroxy-2-oxoethylamino)-1-oxidanylidene-3-(2-phenylethylcarbamothioylsulfanyl)propan-2-yl]amino]-5-oxidanylidene-pentanoic acid

Formula

C19 H26 N4 O6 S2

Formal charge

0

Molecular weight

470.563 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 OC(C(CCC(=O)NC(C(=O)NCC(O)=O)CSC(=S)NCCc1ccccc1)N)=O
SMILES CACTVS 3.385 N[CH](CCC(=O)N[CH](CSC(=S)NCCc1ccccc1)C(=O)NCC(O)=O)C(O)=O
SMILES OpenEye OEToolkits 2.0.4 c1ccc(cc1)CCNC(=S)SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N
Canonical SMILES CACTVS 3.385 N[C@@H](CCC(=O)N[C@@H](CSC(=S)NCCc1ccccc1)C(=O)NCC(O)=O)C(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.4 c1ccc(cc1)CCNC(=S)SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N

IUPAC InChI

InChI=1S/C19H26N4O6S2/c20-13(18(28)29)6-7-15(24)23-14(17(27)22-10-16(25)26)11-31-19(30)21-9-8-12-4-2-1-3-5-12/h1-5,13-14H,6-11,20H2,(H,21,30)(H,22,27)(H,23,24)(H,25,26)(H,28,29)/t13-,14-/m0/s1

IUPAC InChI key

WSGBVCNCZSZCGE-KBPBESRZSA-N
GVX

wwPDB Information

Atom count

57 (31 without Hydrogen)

Polymer type

Bound ligand

Type description

peptide-like

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-05-05

Last modified at

2016-10-07

Status

Released

Obsoleted

Not Assigned