Chemical Components in the PDB

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IYZ : Summary

Code

IYZ

One-letter code

X

Molecule name

1-(3-{6-[(CYCLOPROPYLMETHYL)AMINO]IMIDAZO[1,2-B]PYRIDAZIN-3-YL}PHENYL)ETHANONE

Systematic names

ProgramVersionName
ACDLabs 10.04 1-(3-{6-[(cyclopropylmethyl)amino]imidazo[1,2-b]pyridazin-3-yl}phenyl)ethanone
OpenEye OEToolkits 1.5.0 1-[3-[6-(cyclopropylmethylamino)imidazo[2,3-f]pyridazin-3-yl]phenyl]ethanone

Formula

C18 H18 N4 O

Formal charge

0

Molecular weight

306.362 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(c4cccc(c1cnc2ccc(nn12)NCC3CC3)c4)C
SMILES CACTVS 3.341 CC(=O)c1cccc(c1)c2cnc3ccc(NCC4CC4)nn23
SMILES OpenEye OEToolkits 1.5.0 CC(=O)c1cccc(c1)c2cnc3n2nc(cc3)NCC4CC4
Canonical SMILES CACTVS 3.341 CC(=O)c1cccc(c1)c2cnc3ccc(NCC4CC4)nn23
Canonical SMILES OpenEye OEToolkits 1.5.0 CC(=O)c1cccc(c1)c2cnc3n2nc(cc3)NCC4CC4

IUPAC InChI

InChI=1S/C18H18N4O/c1-12(23)14-3-2-4-15(9-14)16-11-20-18-8-7-17(21-22(16)18)19-10-13-5-6-13/h2-4,7-9,11,13H,5-6,10H2,1H3,(H,19,21)

IUPAC InChI key

IVUBNTNWKIPCPS-UHFFFAOYSA-N
IYZ

wwPDB Information

Atom count

41 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2005-10-07

Last modified at

2021-03-01

Status

Released

Obsoleted

Not Assigned