Chemical Components in the PDB

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TDA : Summary

Code

TDA

One-letter code

X

Molecule name

N-TRIDECANOIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 tridecanoic acid
OpenEye OEToolkits 1.5.0 tridecanoic acid

Formula

C13 H26 O2

Formal charge

0

Molecular weight

214.344 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)CCCCCCCCCCCC
SMILES CACTVS 3.341 CCCCCCCCCCCCC(O)=O
SMILES OpenEye OEToolkits 1.5.0 CCCCCCCCCCCCC(=O)O
Canonical SMILES CACTVS 3.341 CCCCCCCCCCCCC(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 CCCCCCCCCCCCC(=O)O

IUPAC InChI

InChI=1S/C13H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13(14)15/h2-12H2,1H3,(H,14,15)

IUPAC InChI key

SZHOJFHSIKHZHA-UHFFFAOYSA-N
TDA

wwPDB Information

Atom count

41 (15 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

1999-09-01

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned