Chemical Components in the PDB

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260 : Summary

Code

260

One-letter code

X

Molecule name

2-(bromomethyl)-1,3-difluorobenzene

Systematic names

ProgramVersionName
ACDLabs 10.04 2-(bromomethyl)-1,3-difluorobenzene
OpenEye OEToolkits 1.5.0 2-(bromomethyl)-1,3-difluoro-benzene

Formula

C7 H5 Br F2

Formal charge

0

Molecular weight

207.015 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 BrCc1c(F)cccc1F
SMILES CACTVS 3.341 Fc1cccc(F)c1CBr
SMILES OpenEye OEToolkits 1.5.0 c1cc(c(c(c1)F)CBr)F
Canonical SMILES CACTVS 3.341 Fc1cccc(F)c1CBr
Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc(c(c(c1)F)CBr)F

IUPAC InChI

InChI=1S/C7H5BrF2/c8-4-5-6(9)2-1-3-7(5)10/h1-3H,4H2

IUPAC InChI key

LSXJPJGBWSZHTM-UHFFFAOYSA-N
260

wwPDB Information

Atom count

15 (10 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2007-10-02

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned