Chemical Components in the PDB

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5BP : Summary

Code

5BP

One-letter code

X

Molecule name

N-cyclopropyl-4-pyrazolo[1,5-b]pyridazin-3-ylpyrimidin-2-amine

Systematic names

ProgramVersionName
ACDLabs 10.04 N-cyclopropyl-4-pyrazolo[1,5-b]pyridazin-3-ylpyrimidin-2-amine
OpenEye OEToolkits 1.5.0 N-cyclopropyl-4-pyrazolo[5,1-f]pyridazin-3-yl-pyrimidin-2-amine

Formula

C13 H12 N6

Formal charge

0

Molecular weight

252.275 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 n1cc(c2cccnn12)c3nc(ncc3)NC4CC4
SMILES CACTVS 3.341 C1CC1Nc2nccc(n2)c3cnn4ncccc34
SMILES OpenEye OEToolkits 1.5.0 c1cc2c(cnn2nc1)c3ccnc(n3)NC4CC4
Canonical SMILES CACTVS 3.341 C1CC1Nc2nccc(n2)c3cnn4ncccc34
Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc2c(cnn2nc1)c3ccnc(n3)NC4CC4

IUPAC InChI

InChI=1S/C13H12N6/c1-2-12-10(8-16-19(12)15-6-1)11-5-7-14-13(18-11)17-9-3-4-9/h1-2,5-9H,3-4H2,(H,14,17,18)

IUPAC InChI key

CAGHIASAHLPQMS-UHFFFAOYSA-N
5BP

wwPDB Information

Atom count

31 (19 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2008-09-22

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned