Chemical Components in the PDB

pdbe.org/chem
spacer

LNG : Summary

Code

LNG

One-letter code

X

Molecule name

Delta-3isotetradecenoic acid

Systematic names

ProgramVersionName
ACDLabs 11.02 (3Z)-12-methyltridec-3-enoic acid
OpenEye OEToolkits 1.6.1 (Z)-12-methyltridec-3-enoic acid

Formula

C14 H26 O2

Formal charge

0

Molecular weight

226.355 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 11.02 O=C(O)C\C=C/CCCCCCCC(C)C
SMILES CACTVS 3.352 CC(C)CCCCCCCC=CCC(O)=O
SMILES OpenEye OEToolkits 1.7.0 CC(C)CCCCCCCC=CCC(=O)O
Canonical SMILES CACTVS 3.352 CC(C)CCCCCCC\C=C/CC(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.0 CC(C)CCCCCCC/C=C\CC(=O)O

IUPAC InChI

InChI=1S/C14H26O2/c1-13(2)11-9-7-5-3-4-6-8-10-12-14(15)16/h8,10,13H,3-7,9,11-12H2,1-2H3,(H,15,16)/b10-8-

IUPAC InChI key

CPJZLQGGCFWOAA-NTMALXAHSA-N
LNG

wwPDB Information

Atom count

42 (16 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2004-07-16

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned