Chemical Components in the PDB

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DCR : Summary

Code

DCR

One-letter code

X

Molecule name

icosanoic acid

Systematic names

ProgramVersionName
ACDLabs 10.04 icosanoic acid
OpenEye OEToolkits 1.5.0 icosanoic acid

Formula

C20 H40 O2

Formal charge

0

Molecular weight

312.53 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)CCCCCCCCCCCCCCCCCCC
SMILES CACTVS 3.341 CCCCCCCCCCCCCCCCCCCC(O)=O
SMILES OpenEye OEToolkits 1.5.0 CCCCCCCCCCCCCCCCCCCC(=O)O
Canonical SMILES CACTVS 3.341 CCCCCCCCCCCCCCCCCCCC(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 CCCCCCCCCCCCCCCCCCCC(=O)O

IUPAC InChI

InChI=1S/C20H40O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h2-19H2,1H3,(H,21,22)

IUPAC InChI key

VKOBVWXKNCXXDE-UHFFFAOYSA-N
DCR

wwPDB Information

Atom count

62 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2008-10-13

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned