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697 : Summary

Code

697

One-letter code

X

Molecule name

5-HYDROXY-2-(4-HYDROXYPHENYL)-1-BENZOFURAN-7-CARBONITRILE

Systematic names

ProgramVersionName
ACDLabs 10.04 5-hydroxy-2-(4-hydroxyphenyl)-1-benzofuran-7-carbonitrile
OpenEye OEToolkits 1.5.0 5-hydroxy-2-(4-hydroxyphenyl)-1-benzofuran-7-carbonitrile

Formula

C15 H9 N O3

Formal charge

0

Molecular weight

251.237 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 N#Cc3cc(O)cc1c3oc(c1)c2ccc(O)cc2
SMILES CACTVS 3.341 Oc1ccc(cc1)c2oc3c(cc(O)cc3C#N)c2
SMILES OpenEye OEToolkits 1.5.0 c1cc(ccc1c2cc3cc(cc(c3o2)C#N)O)O
Canonical SMILES CACTVS 3.341 Oc1ccc(cc1)c2oc3c(cc(O)cc3C#N)c2
Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc(ccc1c2cc3cc(cc(c3o2)C#N)O)O

IUPAC InChI

InChI=1S/C15H9NO3/c16-8-11-6-13(18)5-10-7-14(19-15(10)11)9-1-3-12(17)4-2-9/h1-7,17-18H

IUPAC InChI key

GGEKOZPXKBYLNK-UHFFFAOYSA-N
697

wwPDB Information

Atom count

28 (19 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2004-08-17

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned