Chemical Components in the PDB

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D12 : Summary

Code

D12

One-letter code

X

Molecule name

DODECANE

Systematic names

ProgramVersionName
ACDLabs 10.04 dodecane
OpenEye OEToolkits 1.5.0 dodecane

Formula

C12 H26

Formal charge

0

Molecular weight

170.335 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 C(CCCCCCCC)CCC
SMILES CACTVS 3.341 CCCCCCCCCCCC
SMILES OpenEye OEToolkits 1.5.0 CCCCCCCCCCCC
Canonical SMILES CACTVS 3.341 CCCCCCCCCCCC
Canonical SMILES OpenEye OEToolkits 1.5.0 CCCCCCCCCCCC

IUPAC InChI

InChI=1S/C12H26/c1-3-5-7-9-11-12-10-8-6-4-2/h3-12H2,1-2H3

IUPAC InChI key

SNRUBQQJIBEYMU-UHFFFAOYSA-N
D12

wwPDB Information

Atom count

38 (12 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

1999-07-08

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned