Chemical Components in the PDB

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11A : Summary

Code

11A

One-letter code

X

Molecule name

UNDECANOIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 undecanoic acid
OpenEye OEToolkits 1.5.0 undecanoic acid

Formula

C11 H22 O2

Formal charge

0

Molecular weight

186.291 Da

SMILES

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

IUPAC InChI

InChI=1S/C11H22O2/c1-2-3-4-5-6-7-8-9-10-11(12)13/h2-10H2,1H3,(H,12,13)

IUPAC InChI key

ZDPHROOEEOARMN-UHFFFAOYSA-N
11A

wwPDB Information

Atom count

35 (13 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2004-12-17

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned