Chemical Components in the PDB

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12R : Summary

Code

12R

One-letter code

X

Molecule name

4-(2-phenylhydrazinyl)-1H-pyrazolo[3,4-d]pyrimidine

Systematic names

ProgramVersionName
ACDLabs 12.01 4-(2-phenylhydrazinyl)-1H-pyrazolo[3,4-d]pyrimidine
OpenEye OEToolkits 1.7.6 1-phenyl-2-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)diazane

Formula

C11 H10 N6

Formal charge

0

Molecular weight

226.237 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 n1c3c(c(nc1)NNc2ccccc2)cnn3
SMILES CACTVS 3.370 N(Nc1ncnc2[nH]ncc12)c3ccccc3
SMILES OpenEye OEToolkits 1.7.6 c1ccc(cc1)NNc2c3cn[nH]c3ncn2
Canonical SMILES CACTVS 3.370 N(Nc1ncnc2[nH]ncc12)c3ccccc3
Canonical SMILES OpenEye OEToolkits 1.7.6 c1ccc(cc1)NNc2c3cn[nH]c3ncn2

IUPAC InChI

InChI=1S/C11H10N6/c1-2-4-8(5-3-1)15-17-11-9-6-14-16-10(9)12-7-13-11/h1-7,15H,(H2,12,13,14,16,17)

IUPAC InChI key

TUVLUZBAHCXFSC-UHFFFAOYSA-N
12R

wwPDB Information

Atom count

27 (17 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-01-07

Last modified at

2013-06-28

Status

Released

Obsoleted

Not Assigned