Chemical Components in the PDB

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UOC : Summary

Code

UOC

One-letter code

X

Molecule name

undecan-2-one

Systematic names

ProgramVersionName
ACDLabs 10.04 undecan-2-one
OpenEye OEToolkits 1.5.0 undecan-2-one

Formula

C11 H22 O

Formal charge

0

Molecular weight

170.292 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(CCCCCCCCC)C
SMILES CACTVS 3.341 CCCCCCCCCC(C)=O
SMILES OpenEye OEToolkits 1.5.0 CCCCCCCCCC(=O)C
Canonical SMILES CACTVS 3.341 CCCCCCCCCC(C)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 CCCCCCCCCC(=O)C

IUPAC InChI

InChI=1S/C11H22O/c1-3-4-5-6-7-8-9-10-11(2)12/h3-10H2,1-2H3

IUPAC InChI key

KYWIYKKSMDLRDC-UHFFFAOYSA-N
UOC

wwPDB Information

Atom count

34 (12 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2008-11-12

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned