Chemical Components in the PDB

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196 : Summary

Code

196

One-letter code

X

Molecule name

3-(3-FLUORO-4-HYDROXYPHENYL)-7-HYDROXY-1-NAPHTHONITRILE

Systematic names

ProgramVersionName
ACDLabs 10.04 3-(3-fluoro-4-hydroxyphenyl)-7-hydroxynaphthalene-1-carbonitrile
OpenEye OEToolkits 1.5.0 3-(3-fluoro-4-hydroxy-phenyl)-7-hydroxy-naphthalene-1-carbonitrile

Formula

C17 H10 F N O2

Formal charge

0

Molecular weight

279.265 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 Fc3cc(c2cc1ccc(O)cc1c(C#N)c2)ccc3O
SMILES CACTVS 3.341 Oc1ccc2cc(cc(C#N)c2c1)c3ccc(O)c(F)c3
SMILES OpenEye OEToolkits 1.5.0 c1cc(cc2c1cc(cc2C#N)c3ccc(c(c3)F)O)O
Canonical SMILES CACTVS 3.341 Oc1ccc2cc(cc(C#N)c2c1)c3ccc(O)c(F)c3
Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc(cc2c1cc(cc2C#N)c3ccc(c(c3)F)O)O

IUPAC InChI

InChI=1S/C17H10FNO2/c18-16-7-10(2-4-17(16)21)12-5-11-1-3-14(20)8-15(11)13(6-12)9-19/h1-8,20-21H

IUPAC InChI key

NSSOSHDCWCMNDM-UHFFFAOYSA-N
196

wwPDB Information

Atom count

31 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2005-03-04

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned