Chemical Components in the PDB

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CMJ : Summary

Code

CMJ

One-letter code

X

Molecule name

(20S)-20-methyldotetracontane

Systematic names

ProgramVersionName
ACDLabs 10.04 20-methyldotetracontane
OpenEye OEToolkits 1.5.0 (20S)-20-methyldotetracontane

Formula

C43 H88

Formal charge

0

Molecular weight

605.159 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 C(CCCCCCCC(C)CCCCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCC
SMILES CACTVS 3.341 CCCCCCCCCCCCCCCCCCCCCCC(C)CCCCCCCCCCCCCCCCCCC
SMILES OpenEye OEToolkits 1.5.0 CCCCCCCCCCCCCCCCCCCCCCC(C)CCCCCCCCCCCCCCCCCCC
Canonical SMILES CACTVS 3.341 CCCCCCCCCCCCCCCCCCCCCCC(C)CCCCCCCCCCCCCCCCCCC
Canonical SMILES OpenEye OEToolkits 1.5.0 CCCCCCCCCCCCCCCCCCCCCC[C@@H](C)CCCCCCCCCCCCCCCCCCC

IUPAC InChI

InChI=1S/C43H88/c1-4-6-8-10-12-14-16-18-20-22-23-24-26-28-30-32-34-36-38-40-42-43(3)41-39-37-35-33-31-29-27-25-21-19-17-15-13-11-9-7-5-2/h43H,4-42H2,1-3H3/t43-/m0/s1

IUPAC InChI key

RQRQHJNVHOWJHC-QLKFWGTOSA-N
CMJ

wwPDB Information

Atom count

131 (43 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2008-12-31

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned