Chemical Components in the PDB

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KR8 : Summary

Code

KR8

One-letter code

X

Molecule name

~{N}-methyl-~{N}-phenyl-4-pyrazolo[1,5-b]pyridazin-3-yl-pyrimidin-2-amine

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 ~{N}-methyl-~{N}-phenyl-4-pyrazolo[1,5-b]pyridazin-3-yl-pyrimidin-2-amine

Formula

C17 H14 N6

Formal charge

0

Molecular weight

302.333 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CN(c1ccccc1)c2nccc(n2)c3cnn4ncccc34
SMILES OpenEye OEToolkits 2.0.7 CN(c1ccccc1)c2nccc(n2)c3cnn4c3cccn4
Canonical SMILES CACTVS 3.385 CN(c1ccccc1)c2nccc(n2)c3cnn4ncccc34
Canonical SMILES OpenEye OEToolkits 2.0.7 CN(c1ccccc1)c2nccc(n2)c3cnn4c3cccn4

IUPAC InChI

InChI=1S/C17H14N6/c1-22(13-6-3-2-4-7-13)17-18-11-9-15(21-17)14-12-20-23-16(14)8-5-10-19-23/h2-12H,1H3

IUPAC InChI key

XYEFJKRTJUALOK-UHFFFAOYSA-N
KR8

wwPDB Information

Atom count

37 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-06-18

Last modified at

2019-06-21

Status

Released

Obsoleted

Not Assigned