Chemical Components in the PDB

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0KF : Summary

Code

0KF

One-letter code

X

Molecule name

N-[3-({2-[(cyclopropylcarbonyl)amino]imidazo[1,2-b]pyridazin-6-yl}oxy)phenyl]-1,3-dimethyl-1H-pyrazole-5-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-[3-({2-[(cyclopropylcarbonyl)amino]imidazo[1,2-b]pyridazin-6-yl}oxy)phenyl]-1,3-dimethyl-1H-pyrazole-5-carboxamide
OpenEye OEToolkits 1.7.6 N-[3-[2-(cyclopropylcarbonylamino)imidazo[1,2-b]pyridazin-6-yl]oxyphenyl]-2,5-dimethyl-pyrazole-3-carboxamide

Formula

C22 H21 N7 O3

Formal charge

0

Molecular weight

431.447 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(c1cc(nn1C)C)Nc5cccc(Oc2nn3cc(nc3cc2)NC(=O)C4CC4)c5
SMILES CACTVS 3.370 Cn1nc(C)cc1C(=O)Nc2cccc(Oc3ccc4nc(NC(=O)C5CC5)cn4n3)c2
SMILES OpenEye OEToolkits 1.7.6 Cc1cc(n(n1)C)C(=O)Nc2cccc(c2)Oc3ccc4nc(cn4n3)NC(=O)C5CC5
Canonical SMILES CACTVS 3.370 Cn1nc(C)cc1C(=O)Nc2cccc(Oc3ccc4nc(NC(=O)C5CC5)cn4n3)c2
Canonical SMILES OpenEye OEToolkits 1.7.6 Cc1cc(n(n1)C)C(=O)Nc2cccc(c2)Oc3ccc4nc(cn4n3)NC(=O)C5CC5

IUPAC InChI

InChI=1S/C22H21N7O3/c1-13-10-17(28(2)26-13)22(31)23-15-4-3-5-16(11-15)32-20-9-8-19-24-18(12-29(19)27-20)25-21(30)14-6-7-14/h3-5,8-12,14H,6-7H2,1-2H3,(H,23,31)(H,25,30)

IUPAC InChI key

IFFBOVLYGJAFKB-UHFFFAOYSA-N
0KF

wwPDB Information

Atom count

53 (32 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-02-02

Last modified at

2013-03-01

Status

Released

Obsoleted

Not Assigned