Chemical Components in the PDB

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3BR : Summary

Code

3BR

One-letter code

X

Molecule name

1-BROMOPROPANE

Systematic names

ProgramVersionName
ACDLabs 10.04 1-bromopropane
OpenEye OEToolkits 1.5.0 1-bromopropane

Formula

C3 H7 Br

Formal charge

0

Molecular weight

122.992 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 BrCCC
SMILES CACTVS 3.341 CCCBr
SMILES OpenEye OEToolkits 1.5.0 CCCBr
Canonical SMILES CACTVS 3.341 CCCBr
Canonical SMILES OpenEye OEToolkits 1.5.0 CCCBr

IUPAC InChI

InChI=1S/C3H7Br/c1-2-3-4/h2-3H2,1H3

IUPAC InChI key

CYNYIHKIEHGYOZ-UHFFFAOYSA-N
3BR

wwPDB Information

Atom count

11 (4 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2004-11-01

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned