Chemical Components in the PDB

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IW1 : Summary

Code

IW1

One-letter code

X

Molecule name

2,6-dibromo-4-[(E)-2-(2,6-dichlorophenyl)ethenyl]phenol

Systematic names

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

Formula

C14 H8 Br2 Cl2 O

Formal charge

0

Molecular weight

422.927 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 11.02 Brc1cc(cc(Br)c1O)\C=C\c2c(Cl)cccc2Cl
SMILES CACTVS 3.352 Oc1c(Br)cc(C=Cc2c(Cl)cccc2Cl)cc1Br
SMILES OpenEye OEToolkits 1.7.0 c1cc(c(c(c1)Cl)C=Cc2cc(c(c(c2)Br)O)Br)Cl
Canonical SMILES CACTVS 3.352 Oc1c(Br)cc(/C=C/c2c(Cl)cccc2Cl)cc1Br
Canonical SMILES OpenEye OEToolkits 1.7.0 c1cc(c(c(c1)Cl)/C=C/c2cc(c(c(c2)Br)O)Br)Cl

IUPAC InChI

InChI=1S/C14H8Br2Cl2O/c15-10-6-8(7-11(16)14(10)19)4-5-9-12(17)2-1-3-13(9)18/h1-7,19H/b5-4+

IUPAC InChI key

RLPYELPZSFVXBH-SNAWJCMRSA-N
IW1

wwPDB Information

Atom count

27 (19 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