Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

IW5 : Summary

Code

IW5

One-letter code

X

Molecule name

4-[(E)-2-(4-aminophenyl)ethenyl]-2,6-dibromoaniline

Systematic names

ProgramVersionName
ACDLabs 11.02 4-[(E)-2-(4-aminophenyl)ethenyl]-2,6-dibromoaniline
OpenEye OEToolkits 1.6.1 4-[(E)-2-(4-aminophenyl)ethenyl]-2,6-dibromo-aniline

Formula

C14 H12 Br2 N2

Formal charge

0

Molecular weight

368.066 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 11.02 Brc1cc(cc(Br)c1N)\C=C\c2ccc(N)cc2
SMILES CACTVS 3.352 Nc1ccc(cc1)C=Cc2cc(Br)c(N)c(Br)c2
SMILES OpenEye OEToolkits 1.7.0 c1cc(ccc1C=Cc2cc(c(c(c2)Br)N)Br)N
Canonical SMILES CACTVS 3.352 Nc1ccc(cc1)/C=C/c2cc(Br)c(N)c(Br)c2
Canonical SMILES OpenEye OEToolkits 1.7.0 c1cc(ccc1/C=C/c2cc(c(c(c2)Br)N)Br)N

IUPAC InChI

InChI=1S/C14H12Br2N2/c15-12-7-10(8-13(16)14(12)18)2-1-9-3-5-11(17)6-4-9/h1-8H,17-18H2/b2-1+

IUPAC InChI key

JADLJYGSTKXGCQ-OWOJBTEDSA-N
IW5

wwPDB Information

Atom count

30 (18 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2009-08-12

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned