Chemical Components in the PDB

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0U0 : Summary

Code

0U0

One-letter code

X

Molecule name

3-[2-methyl-6-(pyrazin-2-ylamino)pyrimidin-4-yl]-N-(1H-pyrazol-3-yl)imidazo[1,2-b]pyridazin-2-amine

Systematic names

ProgramVersionName
ACDLabs 12.01 3-[2-methyl-6-(pyrazin-2-ylamino)pyrimidin-4-yl]-N-(1H-pyrazol-3-yl)imidazo[1,2-b]pyridazin-2-amine
OpenEye OEToolkits 1.7.6 3-[2-methyl-6-(pyrazin-2-ylamino)pyrimidin-4-yl]-N-(1H-pyrazol-3-yl)imidazo[1,2-b]pyridazin-2-amine

Formula

C18 H15 N11

Formal charge

0

Molecular weight

385.385 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 n2c1cccnn1c(c2Nc3nncc3)c5nc(nc(Nc4nccnc4)c5)C
SMILES CACTVS 3.370 Cc1nc(Nc2cnccn2)cc(n1)c3n4ncccc4nc3Nc5cc[nH]n5
SMILES OpenEye OEToolkits 1.7.6 Cc1nc(cc(n1)Nc2cnccn2)c3c(nc4n3nccc4)Nc5cc[nH]n5
Canonical SMILES CACTVS 3.370 Cc1nc(Nc2cnccn2)cc(n1)c3n4ncccc4nc3Nc5cc[nH]n5
Canonical SMILES OpenEye OEToolkits 1.7.6 Cc1nc(cc(n1)Nc2cnccn2)c3c(nc4n3nccc4)Nc5cc[nH]n5

IUPAC InChI

InChI=1S/C18H15N11/c1-11-23-12(9-14(24-11)25-15-10-19-7-8-20-15)17-18(26-13-4-6-21-28-13)27-16-3-2-5-22-29(16)17/h2-10H,1H3,(H2,21,26,28)(H,20,23,24,25)

IUPAC InChI key

ABQRVDGZZXHLLT-UHFFFAOYSA-N
0U0

wwPDB Information

Atom count

44 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-06-12

Last modified at

2013-04-05

Status

Released

Obsoleted

Not Assigned