Chemical Components in the PDB

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FLY : Summary

Code

FLY

One-letter code

X

Molecule name

6-(2,4-difluorophenoxy)-8-methyl-2-[(1-methylethyl)amino]pyrido[2,3-d]pyrimidin-7(8H)-one

Systematic names

ProgramVersionName
ACDLabs 10.04 6-(2,4-difluorophenoxy)-8-methyl-2-[(1-methylethyl)amino]pyrido[2,3-d]pyrimidin-7(8H)-one
OpenEye OEToolkits 1.5.0 6-(2,4-difluorophenoxy)-8-methyl-2-(propan-2-ylamino)pyrido[6,5-d]pyrimidin-7-one

Formula

C17 H16 F2 N4 O2

Formal charge

0

Molecular weight

346.331 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 Fc3ccc(OC2=Cc1c(nc(nc1)NC(C)C)N(C2=O)C)c(F)c3
SMILES CACTVS 3.341 CC(C)Nc1ncc2C=C(Oc3ccc(F)cc3F)C(=O)N(C)c2n1
SMILES OpenEye OEToolkits 1.5.0 CC(C)Nc1ncc2c(n1)N(C(=O)C(=C2)Oc3ccc(cc3F)F)C
Canonical SMILES CACTVS 3.341 CC(C)Nc1ncc2C=C(Oc3ccc(F)cc3F)C(=O)N(C)c2n1
Canonical SMILES OpenEye OEToolkits 1.5.0 CC(C)Nc1ncc2c(n1)N(C(=O)C(=C2)Oc3ccc(cc3F)F)C

IUPAC InChI

InChI=1S/C17H16F2N4O2/c1-9(2)21-17-20-8-10-6-14(16(24)23(3)15(10)22-17)25-13-5-4-11(18)7-12(13)19/h4-9H,1-3H3,(H,20,21,22)

IUPAC InChI key

HAVJVJFXQRMACG-UHFFFAOYSA-N
FLY

wwPDB Information

Atom count

41 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2008-12-30

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned