Chemical Components in the PDB

pdbe.org/chem
spacer

YSO : Summary

Code

YSO

One-letter code

X

Molecule name

3-AMINO-1H-INDAZOLE-4-CARBONITRILE

Systematic names

ProgramVersionName
ACDLabs 12.01 3-amino-1H-indazole-4-carbonitrile
OpenEye OEToolkits 1.9.2 3-azanyl-1H-indazole-4-carbonitrile

Formula

C8 H6 N4

Formal charge

0

Molecular weight

158.16 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 N#Cc1cccc2c1c(nn2)N
SMILES CACTVS 3.385 Nc1n[nH]c2cccc(C#N)c12
SMILES OpenEye OEToolkits 1.9.2 c1cc(c2c(c1)[nH]nc2N)C#N
Canonical SMILES CACTVS 3.385 Nc1n[nH]c2cccc(C#N)c12
Canonical SMILES OpenEye OEToolkits 1.9.2 c1cc(c2c(c1)[nH]nc2N)C#N

IUPAC InChI

InChI=1S/C8H6N4/c9-4-5-2-1-3-6-7(5)8(10)12-11-6/h1-3H,(H3,10,11,12)

IUPAC InChI key

KVXRKRURRSOVSJ-UHFFFAOYSA-N
YSO

wwPDB Information

Atom count

18 (12 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-02-04

Last modified at

2014-09-05

Status

Released

Obsoleted

Not Assigned