Chemical Components in the PDB

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0VG : Summary

Code

0VG

One-letter code

X

Molecule name

N-{6-[(2S)-2-methylpyrrolidin-1-yl]pyridin-2-yl}-6-phenylimidazo[1,2-b]pyridazin-8-amine

Systematic names

ProgramVersionName
ACDLabs 12.01 N-{6-[(2S)-2-methylpyrrolidin-1-yl]pyridin-2-yl}-6-phenylimidazo[1,2-b]pyridazin-8-amine
OpenEye OEToolkits 1.7.6 N-[6-[(2S)-2-methylpyrrolidin-1-yl]pyridin-2-yl]-6-phenyl-imidazo[1,2-b]pyridazin-8-amine

Formula

C22 H22 N6

Formal charge

0

Molecular weight

370.45 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 n1ccn2nc(cc(c12)Nc4nc(N3C(C)CCC3)ccc4)c5ccccc5
SMILES CACTVS 3.370 C[CH]1CCCN1c2cccc(Nc3cc(nn4ccnc34)c5ccccc5)n2
SMILES OpenEye OEToolkits 1.7.6 CC1CCCN1c2cccc(n2)Nc3cc(nn4c3ncc4)c5ccccc5
Canonical SMILES CACTVS 3.370 C[C@H]1CCCN1c2cccc(Nc3cc(nn4ccnc34)c5ccccc5)n2
Canonical SMILES OpenEye OEToolkits 1.7.6 C[C@H]1CCCN1c2cccc(n2)Nc3cc(nn4c3ncc4)c5ccccc5

IUPAC InChI

InChI=1S/C22H22N6/c1-16-7-6-13-27(16)21-11-5-10-20(25-21)24-19-15-18(17-8-3-2-4-9-17)26-28-14-12-23-22(19)28/h2-5,8-12,14-16H,6-7,13H2,1H3,(H,24,25)/t16-/m0/s1

IUPAC InChI key

OLNOLIZABHZSEW-INIZCTEOSA-N
0VG

wwPDB Information

Atom count

50 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-07-12

Last modified at

2013-01-25

Status

Released

Obsoleted

Not Assigned