Chemical Components in the PDB

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V20 : Summary

Code

V20

One-letter code

X

Molecule name

N6^-[(1R)-2-[(1S)-1-CARBOXY-2-(METHYLSULFANYL)ETHOXY]-2-OXO-1-(SULFANYLMETHYL)ETHYL]-6-OXO-L-LYSINE

Systematic names

ProgramVersionName
ACDLabs 10.04 N~6~-[(1R)-2-[(1S)-1-carboxy-2-(methylsulfanyl)ethoxy]-2-oxo-1-(sulfanylmethyl)ethyl]-6-oxo-L-lysine
OpenEye OEToolkits 1.5.0 (2S)-2-amino-6-[[(2R)-1-[(2S)-1-hydroxy-3-methylsulfanyl-1-oxo-propan-2-yl]oxy-1-oxo-3-sulfanyl-propan-2-yl]amino]-6-oxo-hexanoic acid

Formula

C13 H22 N2 O7 S2

Formal charge

0

Molecular weight

382.453 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)C(OC(=O)C(NC(=O)CCCC(C(=O)O)N)CS)CSC
SMILES CACTVS 3.341 CSC[CH](OC(=O)[CH](CS)NC(=O)CCC[CH](N)C(O)=O)C(O)=O
SMILES OpenEye OEToolkits 1.5.0 CSCC(C(=O)O)OC(=O)C(CS)NC(=O)CCCC(C(=O)O)N
Canonical SMILES CACTVS 3.341 CSC[C@@H](OC(=O)[C@H](CS)NC(=O)CCC[C@H](N)C(O)=O)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 CSC[C@H](C(=O)O)OC(=O)[C@H](CS)NC(=O)CCC[C@@H](C(=O)O)N

IUPAC InChI

InChI=1S/C13H22N2O7S2/c1-24-6-9(12(19)20)22-13(21)8(5-23)15-10(16)4-2-3-7(14)11(17)18/h7-9,23H,2-6,14H2,1H3,(H,15,16)(H,17,18)(H,19,20)/t7-,8-,9+/m0/s1

IUPAC InChI key

ZBJXRZZOCYDPEK-XHNCKOQMSA-N
V20

wwPDB Information

Atom count

46 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2007-09-04

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned