Chemical Components in the PDB

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DKA : Summary

Code

DKA

One-letter code

X

Molecule name

DECANOIC ACID

Systematic names

ProgramVersionName
ACDLabs 12.01 decanoic acid
OpenEye OEToolkits 1.7.0 decanoic acid

Formula

C10 H20 O2

Formal charge

0

Molecular weight

172.265 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)CCCCCCCCC
SMILES CACTVS 3.370 CCCCCCCCCC(O)=O
SMILES OpenEye OEToolkits 1.7.0 CCCCCCCCCC(=O)O
Canonical SMILES CACTVS 3.370 CCCCCCCCCC(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.0 CCCCCCCCCC(=O)O

IUPAC InChI

InChI=1S/C10H20O2/c1-2-3-4-5-6-7-8-9-10(11)12/h2-9H2,1H3,(H,11,12)

IUPAC InChI key

GHVNFZFCNZKVNT-UHFFFAOYSA-N
DKA

wwPDB Information

Atom count

32 (12 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2000-07-17

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned