Chemical Components in the PDB

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IW6 : Summary

Code

IW6

One-letter code

X

Molecule name

2,6-dibromo-4-[(E)-2-(2,6-dimethoxyphenyl)ethenyl]aniline

Systematic names

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

Formula

C16 H15 Br2 N O2

Formal charge

0

Molecular weight

413.104 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 11.02 Brc1cc(cc(Br)c1N)\C=C\c2c(OC)cccc2OC
SMILES CACTVS 3.352 COc1cccc(OC)c1C=Cc2cc(Br)c(N)c(Br)c2
SMILES OpenEye OEToolkits 1.7.0 COc1cccc(c1C=Cc2cc(c(c(c2)Br)N)Br)OC
Canonical SMILES CACTVS 3.352 COc1cccc(OC)c1\C=C\c2cc(Br)c(N)c(Br)c2
Canonical SMILES OpenEye OEToolkits 1.7.0 COc1cccc(c1/C=C/c2cc(c(c(c2)Br)N)Br)OC

IUPAC InChI

InChI=1S/C16H15Br2NO2/c1-20-14-4-3-5-15(21-2)11(14)7-6-10-8-12(17)16(19)13(18)9-10/h3-9H,19H2,1-2H3/b7-6+

IUPAC InChI key

HGWBUXCGPMRHAS-VOTSOKGWSA-N
IW6

wwPDB Information

Atom count

36 (21 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