Chemical Components in the PDB

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LNL : Summary

Code

LNL

One-letter code

X

Molecule name

ALPHA-LINOLENIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 (9Z,12Z,15Z)-octadeca-9,12,15-trienoic acid
OpenEye OEToolkits 1.5.0 (9Z)-octadeca-9,12,15-trienoic acid

Formula

C18 H30 O2

Formal charge

0

Molecular weight

278.43 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)CCCCCCC\C=C/C\C=C/C\C=C/CC
SMILES CACTVS 3.341 CCC=CCC=CCC=CCCCCCCCC(O)=O
SMILES OpenEye OEToolkits 1.5.0 CCC=CCC=CCC=CCCCCCCCC(=O)O
Canonical SMILES CACTVS 3.341 CC\C=C/C/C=C\C\C=C/CCCCCCCC(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 CCC=CCC=CC\C=C/CCCCCCCC(=O)O

IUPAC InChI

InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,6-7,9-10H,2,5,8,11-17H2,1H3,(H,19,20)/b4-3-,7-6-,10-9-

IUPAC InChI key

DTOSIQBPPRVQHS-PDBXOOCHSA-N
LNL

wwPDB Information

Atom count

50 (20 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2000-08-23

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned