Chemical Components in the PDB

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IW3 : Summary

Code

IW3

One-letter code

X

Molecule name

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

Systematic names

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

Formula

C14 H11 Br2 N O

Formal charge

0

Molecular weight

369.051 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 11.02 Brc1cc(cc(Br)c1O)\C=C\c2ccc(N)cc2
SMILES CACTVS 3.352 Nc1ccc(cc1)C=Cc2cc(Br)c(O)c(Br)c2
SMILES OpenEye OEToolkits 1.7.0 c1cc(ccc1C=Cc2cc(c(c(c2)Br)O)Br)N
Canonical SMILES CACTVS 3.352 Nc1ccc(cc1)\C=C\c2cc(Br)c(O)c(Br)c2
Canonical SMILES OpenEye OEToolkits 1.7.0 c1cc(ccc1/C=C/c2cc(c(c(c2)Br)O)Br)N

IUPAC InChI

InChI=1S/C14H11Br2NO/c15-12-7-10(8-13(16)14(12)18)2-1-9-3-5-11(17)6-4-9/h1-8,18H,17H2/b2-1+

IUPAC InChI key

AZVOHBNUGLEXNG-OWOJBTEDSA-N
IW3

wwPDB Information

Atom count

29 (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