Chemical Components in the PDB

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I15 : Summary

Code

I15

One-letter code

X

Molecule name

5-[(5-fluoro-3-methyl-1H-indazol-4-yl)oxy]benzene-1,3-dicarbonitrile

Systematic names

ProgramVersionName
ACDLabs 10.04 5-[(5-fluoro-3-methyl-1H-indazol-4-yl)oxy]benzene-1,3-dicarbonitrile
OpenEye OEToolkits 1.5.0 5-[(5-fluoro-3-methyl-1H-indazol-4-yl)oxy]benzene-1,3-dicarbonitrile

Formula

C16 H9 F N4 O

Formal charge

0

Molecular weight

292.267 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 N#Cc3cc(Oc1c(F)ccc2c1c(nn2)C)cc(C#N)c3
SMILES CACTVS 3.341 Cc1n[nH]c2ccc(F)c(Oc3cc(cc(c3)C#N)C#N)c12
SMILES OpenEye OEToolkits 1.5.0 Cc1c2c(ccc(c2Oc3cc(cc(c3)C#N)C#N)F)[nH]n1
Canonical SMILES CACTVS 3.341 Cc1n[nH]c2ccc(F)c(Oc3cc(cc(c3)C#N)C#N)c12
Canonical SMILES OpenEye OEToolkits 1.5.0 Cc1c2c(ccc(c2Oc3cc(cc(c3)C#N)C#N)F)[nH]n1

IUPAC InChI

InChI=1S/C16H9FN4O/c1-9-15-14(21-20-9)3-2-13(17)16(15)22-12-5-10(7-18)4-11(6-12)8-19/h2-6H,1H3,(H,20,21)

IUPAC InChI key

JYAHFMKZJRVTDT-UHFFFAOYSA-N
I15

wwPDB Information

Atom count

31 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

Is modified

No

Standard parent

Not Assigned

Defined at

2008-09-08

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned