Chemical Components in the PDB

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VA : Summary

Code

VA

One-letter code

X

Molecule name

(Z)-OCTADEC-11-ENYL ACETATE

Systematic names

ProgramVersionName
ACDLabs 10.04 (11Z)-octadec-11-en-1-yl acetate
OpenEye OEToolkits 1.5.0 [(Z)-octadec-11-enyl] ethanoate

Formula

C20 H38 O2

Formal charge

0

Molecular weight

310.515 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(OCCCCCCCCCC\C=C/CCCCCC)C
SMILES CACTVS 3.341 CCCCCCC=CCCCCCCCCCCOC(C)=O
SMILES OpenEye OEToolkits 1.5.0 CCCCCCC=CCCCCCCCCCCOC(=O)C
Canonical SMILES CACTVS 3.341 CCCCCC\C=C/CCCCCCCCCCOC(C)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 CCCCCC\C=C/CCCCCCCCCCOC(=O)C

IUPAC InChI

InChI=1S/C20H38O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-20(2)21/h8-9H,3-7,10-19H2,1-2H3/b9-8-

IUPAC InChI key

QSZKEDWVAOAFQY-HJWRWDBZSA-N
VA

wwPDB Information

Atom count

60 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2006-05-08

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned