Chemical Components in the PDB

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4F6 : Summary

Code

4F6

One-letter code

X

Molecule name

4-{6-[(3R)-3-(3-fluorophenyl)morpholin-4-yl]imidazo[1,2-b]pyridazin-3-yl}benzonitrile

Systematic names

ProgramVersionName
ACDLabs 12.01 4-{6-[(3R)-3-(3-fluorophenyl)morpholin-4-yl]imidazo[1,2-b]pyridazin-3-yl}benzonitrile
OpenEye OEToolkits 1.9.2 4-[6-[(3R)-3-(3-fluorophenyl)morpholin-4-yl]imidazo[1,2-b]pyridazin-3-yl]benzenecarbonitrile

Formula

C23 H18 F N5 O

Formal charge

0

Molecular weight

399.42 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c5(cc(C4N(c3ccc1n(c(cn1)c2ccc(cc2)C#N)n3)CCOC4)ccc5)F
SMILES CACTVS 3.385 Fc1cccc(c1)[CH]2COCCN2c3ccc4ncc(n4n3)c5ccc(cc5)C#N
SMILES OpenEye OEToolkits 1.9.2 c1cc(cc(c1)F)C2COCCN2c3ccc4ncc(n4n3)c5ccc(cc5)C#N
Canonical SMILES CACTVS 3.385 Fc1cccc(c1)[C@@H]2COCCN2c3ccc4ncc(n4n3)c5ccc(cc5)C#N
Canonical SMILES OpenEye OEToolkits 1.9.2 c1cc(cc(c1)F)[C@@H]2COCCN2c3ccc4ncc(n4n3)c5ccc(cc5)C#N

IUPAC InChI

InChI=1S/C23H18FN5O/c24-19-3-1-2-18(12-19)21-15-30-11-10-28(21)23-9-8-22-26-14-20(29(22)27-23)17-6-4-16(13-25)5-7-17/h1-9,12,14,21H,10-11,15H2/t21-/m0/s1

IUPAC InChI key

OGLFUDJJJDTBFS-NRFANRHFSA-N
4F6

wwPDB Information

Atom count

48 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-03-16

Last modified at

2015-05-29

Status

Released

Obsoleted

Not Assigned