Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

8A2 : Summary

Code

8A2

One-letter code

X

Molecule name

3-[4-bromanyl-2,5-bis(fluoranyl)phenyl]propanal

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 3-[4-bromanyl-2,5-bis(fluoranyl)phenyl]propanal

Formula

C9 H7 Br F2 O

Formal charge

0

Molecular weight

249.052 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Fc1cc(CCC=O)c(F)cc1Br
SMILES OpenEye OEToolkits 2.0.7 c1c(c(cc(c1F)Br)F)CCC=O
Canonical SMILES CACTVS 3.385 Fc1cc(CCC=O)c(F)cc1Br
Canonical SMILES OpenEye OEToolkits 2.0.7 c1c(c(cc(c1F)Br)F)CCC=O

IUPAC InChI

InChI=1S/C9H7BrF2O/c10-7-5-8(11)6(2-1-3-13)4-9(7)12/h3-5H,1-2H2

IUPAC InChI key

JXYLPBJZJRAAJO-UHFFFAOYSA-N
8A2

wwPDB Information

Atom count

20 (13 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-12-01

Last modified at

2022-09-09

Status

Released

Obsoleted

Not Assigned