Chemical Components in the PDB

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OCA : Summary

Code

OCA

One-letter code

X

Molecule name

OCTANOIC ACID (CAPRYLIC ACID)

Systematic names

ProgramVersionName
ACDLabs 10.04 octanoic acid
OpenEye OEToolkits 1.5.0 octanoic acid

Formula

C8 H16 O2

Formal charge

0

Molecular weight

144.211 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)CCCCCCC
SMILES CACTVS 3.341 CCCCCCCC(O)=O
SMILES OpenEye OEToolkits 1.5.0 CCCCCCCC(=O)O
Canonical SMILES CACTVS 3.341 CCCCCCCC(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 CCCCCCCC(=O)O

IUPAC InChI

InChI=1S/C8H16O2/c1-2-3-4-5-6-7-8(9)10/h2-7H2,1H3,(H,9,10)

IUPAC InChI key

WWZKQHOCKIZLMA-UHFFFAOYSA-N
OCA

wwPDB Information

Atom count

26 (10 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

1999-07-08

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned