Chemical Components in the PDB

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TWT : Summary

Code

TWT

One-letter code

X

Molecule name

DOCOSANE

Systematic names

ProgramVersionName
ACDLabs 10.04 docosane
OpenEye OEToolkits 1.5.0 docosane

Formula

C22 H46

Formal charge

0

Molecular weight

310.601 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 C(CCCCCCCCCCCCCCCCCC)CCC
SMILES CACTVS 3.341 CCCCCCCCCCCCCCCCCCCCCC
SMILES OpenEye OEToolkits 1.5.0 CCCCCCCCCCCCCCCCCCCCCC
Canonical SMILES CACTVS 3.341 CCCCCCCCCCCCCCCCCCCCCC
Canonical SMILES OpenEye OEToolkits 1.5.0 CCCCCCCCCCCCCCCCCCCCCC

IUPAC InChI

InChI=1S/C22H46/c1-3-5-7-9-11-13-15-17-19-21-22-20-18-16-14-12-10-8-6-4-2/h3-22H2,1-2H3

IUPAC InChI key

HOWGUJZVBDQJKV-UHFFFAOYSA-N
TWT

wwPDB Information

Atom count

68 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2002-05-24

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned