Chemical Components in the PDB

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FLW : Summary

Code

FLW

One-letter code

X

Molecule name

6-(2,4-difluorophenoxy)-2-{[3-hydroxy-1-(2-hydroxyethyl)propyl]amino}-8-methylpyrido[2,3-d]pyrimidin-7(8H)-one

Systematic names

ProgramVersionName
ACDLabs 10.04 6-(2,4-difluorophenoxy)-2-{[3-hydroxy-1-(2-hydroxyethyl)propyl]amino}-8-methylpyrido[2,3-d]pyrimidin-7(8H)-one
OpenEye OEToolkits 1.5.0 6-(2,4-difluorophenoxy)-2-(1,5-dihydroxypentan-3-ylamino)-8-methyl-pyrido[6,5-d]pyrimidin-7-one

Formula

C19 H20 F2 N4 O4

Formal charge

0

Molecular weight

406.383 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 Fc3ccc(OC2=Cc1c(nc(nc1)NC(CCO)CCO)N(C2=O)C)c(F)c3
SMILES CACTVS 3.341 CN1C(=O)C(=Cc2cnc(NC(CCO)CCO)nc12)Oc3ccc(F)cc3F
SMILES OpenEye OEToolkits 1.5.0 CN1c2c(cnc(n2)NC(CCO)CCO)C=C(C1=O)Oc3ccc(cc3F)F
Canonical SMILES CACTVS 3.341 CN1C(=O)C(=Cc2cnc(NC(CCO)CCO)nc12)Oc3ccc(F)cc3F
Canonical SMILES OpenEye OEToolkits 1.5.0 CN1c2c(cnc(n2)NC(CCO)CCO)C=C(C1=O)Oc3ccc(cc3F)F

IUPAC InChI

InChI=1S/C19H20F2N4O4/c1-25-17-11(10-22-19(24-17)23-13(4-6-26)5-7-27)8-16(18(25)28)29-15-3-2-12(20)9-14(15)21/h2-3,8-10,13,26-27H,4-7H2,1H3,(H,22,23,24)

IUPAC InChI key

JYYLVUFNAHSSFE-UHFFFAOYSA-N
FLW

wwPDB Information

Atom count

49 (29 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