Chemical Components in the PDB

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3LA : Summary

Code

3LA

One-letter code

X

Molecule name

3-OXODODECANOIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 3-oxododecanoic acid
OpenEye OEToolkits 1.6.1 3-oxododecanoic acid

Formula

C12 H22 O3

Formal charge

0

Molecular weight

214.301 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(CCCCCCCCC)CC(=O)O
SMILES CACTVS 3.352 CCCCCCCCCC(=O)CC(O)=O
SMILES OpenEye OEToolkits 1.6.1 CCCCCCCCCC(=O)CC(=O)O
Canonical SMILES CACTVS 3.352 CCCCCCCCCC(=O)CC(O)=O
Canonical SMILES OpenEye OEToolkits 1.6.1 CCCCCCCCCC(=O)CC(=O)O

IUPAC InChI

InChI=1S/C12H22O3/c1-2-3-4-5-6-7-8-9-11(13)10-12(14)15/h2-10H2,1H3,(H,14,15)

IUPAC InChI key

DZHSPYMHDVROSM-UHFFFAOYSA-N
3LA

wwPDB Information

Atom count

37 (15 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2009-11-16

Last modified at

2021-03-01

Status

Released

Obsoleted

Not Assigned