Chemical Components in the PDB

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4BP : Summary

Code

4BP

One-letter code

X

Molecule name

4,4'-bis(bromomethyl)biphenyl

Systematic names

ProgramVersionName
ACDLabs 12.01 4,4'-bis(bromomethyl)biphenyl
OpenEye OEToolkits 1.7.6 1-(bromomethyl)-4-[4-(bromomethyl)phenyl]benzene

Formula

C14 H12 Br2

Formal charge

0

Molecular weight

340.053 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 BrCc2ccc(c1ccc(cc1)CBr)cc2
SMILES CACTVS 3.370 BrCc1ccc(cc1)c2ccc(CBr)cc2
SMILES OpenEye OEToolkits 1.7.6 c1cc(ccc1CBr)c2ccc(cc2)CBr
Canonical SMILES CACTVS 3.370 BrCc1ccc(cc1)c2ccc(CBr)cc2
Canonical SMILES OpenEye OEToolkits 1.7.6 c1cc(ccc1CBr)c2ccc(cc2)CBr

IUPAC InChI

InChI=1S/C14H12Br2/c15-9-11-1-5-13(6-2-11)14-7-3-12(10-16)4-8-14/h1-8H,9-10H2

IUPAC InChI key

HMUGRILXVBKBID-UHFFFAOYSA-N
4BP

wwPDB Information

Atom count

28 (16 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-09-28

Last modified at

2012-11-30

Status

Released

Obsoleted

Not Assigned