Chemical Components in the PDB

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KTC : Summary

Code

KTC

One-letter code

X

Molecule name

10-oxooctadecanoic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 10-oxooctadecanoic acid
OpenEye OEToolkits 1.7.6 10-oxidanylideneoctadecanoic acid

Formula

C18 H34 O3

Formal charge

0

Molecular weight

298.461 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)CCCCCCCCC(=O)CCCCCCCC
SMILES CACTVS 3.385 CCCCCCCCC(=O)CCCCCCCCC(O)=O
SMILES OpenEye OEToolkits 1.7.6 CCCCCCCCC(=O)CCCCCCCCC(=O)O
Canonical SMILES CACTVS 3.385 CCCCCCCCC(=O)CCCCCCCCC(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.6 CCCCCCCCC(=O)CCCCCCCCC(=O)O

IUPAC InChI

InChI=1S/C18H34O3/c1-2-3-4-5-8-11-14-17(19)15-12-9-6-7-10-13-16-18(20)21/h2-16H2,1H3,(H,20,21)

IUPAC InChI key

BGKROBBCCGUUCF-UHFFFAOYSA-N
KTC

wwPDB Information

Atom count

55 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-06-20

Last modified at

2015-02-20

Status

Released

Obsoleted

Not Assigned