Chemical Components in the PDB

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BDD : Summary

Code

BDD

One-letter code

X

Molecule name

BROMO-DODECANOL

Systematic names

ProgramVersionName
ACDLabs 10.04 12-bromododecan-1-ol
OpenEye OEToolkits 1.5.0 12-bromododecan-1-ol

Formula

C12 H25 Br O

Formal charge

0

Molecular weight

265.23 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 BrCCCCCCCCCCCCO
SMILES CACTVS 3.341 OCCCCCCCCCCCCBr
SMILES OpenEye OEToolkits 1.5.0 C(CCCCCCBr)CCCCCO
Canonical SMILES CACTVS 3.341 OCCCCCCCCCCCCBr
Canonical SMILES OpenEye OEToolkits 1.5.0 C(CCCCCCBr)CCCCCO

IUPAC InChI

InChI=1S/C12H25BrO/c13-11-9-7-5-3-1-2-4-6-8-10-12-14/h14H,1-12H2

IUPAC InChI key

ASIDMJNTHJYVQJ-UHFFFAOYSA-N
BDD

wwPDB Information

Atom count

39 (14 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2002-11-26

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned