Chemical Components in the PDB

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LL1 : Summary

Code

LL1

One-letter code

X

Molecule name

3-pyridin-4-yl-1H-indazole

Systematic names

ProgramVersionName
ACDLabs 10.04 3-pyridin-4-yl-1H-indazole
OpenEye OEToolkits 1.5.0 3-pyridin-4-yl-1H-indazole

Formula

C12 H9 N3

Formal charge

0

Molecular weight

195.22 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 n2c(c1ccccc1n2)c3ccncc3
SMILES CACTVS 3.341 [nH]1nc(c2ccncc2)c3ccccc13
SMILES OpenEye OEToolkits 1.5.0 c1ccc2c(c1)c(n[nH]2)c3ccncc3
Canonical SMILES CACTVS 3.341 [nH]1nc(c2ccncc2)c3ccccc13
Canonical SMILES OpenEye OEToolkits 1.5.0 c1ccc2c(c1)c(n[nH]2)c3ccncc3

IUPAC InChI

InChI=1S/C12H9N3/c1-2-4-11-10(3-1)12(15-14-11)9-5-7-13-8-6-9/h1-8H,(H,14,15)

IUPAC InChI key

MSRXUUDVRNWSTN-UHFFFAOYSA-N
LL1

wwPDB Information

Atom count

24 (15 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2008-07-04

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned