Chemical Components in the PDB

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0RW : Summary

Code

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One-letter code

X

Molecule name

3-methyl-2H-indazole

Systematic names

ProgramVersionName
ACDLabs 12.01 3-methyl-2H-indazole
OpenEye OEToolkits 1.7.6 3-methyl-2H-indazole

Formula

C8 H8 N2

Formal charge

0

Molecular weight

132.163 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 n1c2ccccc2c(n1)C
SMILES CACTVS 3.370 Cc1[nH]nc2ccccc12
SMILES OpenEye OEToolkits 1.7.6 Cc1c2ccccc2n[nH]1
Canonical SMILES CACTVS 3.370 Cc1[nH]nc2ccccc12
Canonical SMILES OpenEye OEToolkits 1.7.6 Cc1c2ccccc2n[nH]1

IUPAC InChI

InChI=1S/C8H8N2/c1-6-7-4-2-3-5-8(7)10-9-6/h2-5H,1H3,(H,9,10)

IUPAC InChI key

FWOPJXVQGMZKEP-UHFFFAOYSA-N
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wwPDB Information

Atom count

18 (10 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-05-10

Last modified at

2015-05-22

Status

Released

Obsoleted

Not Assigned