Chemical Components in the PDB

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T55 : Summary

Code

T55

One-letter code

X

Molecule name

8-METHYLNONANOIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 8-methylnonanoic acid
OpenEye OEToolkits 1.6.1 8-methylnonanoic acid

Formula

C10 H20 O2

Formal charge

0

Molecular weight

172.265 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(N)CCCCCCC(C)C
SMILES CACTVS 3.352 CC(C)CCCCCCC(O)=O
SMILES OpenEye OEToolkits 1.6.1 CC(C)CCCCCCC(=O)O
Canonical SMILES CACTVS 3.352 CC(C)CCCCCCC(O)=O
Canonical SMILES OpenEye OEToolkits 1.6.1 CC(C)CCCCCCC(=O)O

IUPAC InChI

InChI=1S/C10H20O2/c1-9(2)7-5-3-4-6-8-10(11)12/h9H,3-8H2,1-2H3,(H,11,12)

IUPAC InChI key

OAOABCKPVCUNKO-UHFFFAOYSA-N
T55

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

2009-03-27

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned