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3FN : Summary

Code

3FN

One-letter code

X

Molecule name

6-(2,4-difluorophenoxy)-8-methyl-2-(tetrahydro-2H-pyran-4-ylamino)pyrido[2,3-d]pyrimidin-7(8H)-one

Systematic names

ProgramVersionName
ACDLabs 10.04 6-(2,4-difluorophenoxy)-8-methyl-2-(tetrahydro-2H-pyran-4-ylamino)pyrido[2,3-d]pyrimidin-7(8H)-one
OpenEye OEToolkits 1.5.0 6-(2,4-difluorophenoxy)-8-methyl-2-(oxan-4-ylamino)pyrido[6,5-d]pyrimidin-7-one

Formula

C19 H18 F2 N4 O3

Formal charge

0

Molecular weight

388.368 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 Fc4ccc(OC=2C(=O)N(c1nc(ncc1C=2)NC3CCOCC3)C)c(F)c4
SMILES CACTVS 3.341 CN1C(=O)C(=Cc2cnc(NC3CCOCC3)nc12)Oc4ccc(F)cc4F
SMILES OpenEye OEToolkits 1.5.0 CN1c2c(cnc(n2)NC3CCOCC3)C=C(C1=O)Oc4ccc(cc4F)F
Canonical SMILES CACTVS 3.341 CN1C(=O)C(=Cc2cnc(NC3CCOCC3)nc12)Oc4ccc(F)cc4F
Canonical SMILES OpenEye OEToolkits 1.5.0 CN1c2c(cnc(n2)NC3CCOCC3)C=C(C1=O)Oc4ccc(cc4F)F

IUPAC InChI

InChI=1S/C19H18F2N4O3/c1-25-17-11(10-22-19(24-17)23-13-4-6-27-7-5-13)8-16(18(25)26)28-15-3-2-12(20)9-14(15)21/h2-3,8-10,13H,4-7H2,1H3,(H,22,23,24)

IUPAC InChI key

KKKRKRMVJRHDMG-UHFFFAOYSA-N
3FN

wwPDB Information

Atom count

46 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2008-12-29

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned