Chemical Components in the PDB

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FMK : Summary

Code

FMK

One-letter code

X

Molecule name

6-(2,4-difluorophenoxy)-8-methyl-2-{[(1S)-1-methyl-2-(2H-tetrazol-2-yl)ethyl]amino}pyrido[2,3-d]pyrimidin-7(8H)-one

Systematic names

ProgramVersionName
ACDLabs 10.04 6-(2,4-difluorophenoxy)-8-methyl-2-{[(1S)-1-methyl-2-(2H-tetrazol-2-yl)ethyl]amino}pyrido[2,3-d]pyrimidin-7(8H)-one
OpenEye OEToolkits 1.5.0 6-(2,4-difluorophenoxy)-8-methyl-2-[[(2S)-1-(1,2,3,4-tetrazol-2-yl)propan-2-yl]amino]pyrido[6,5-d]pyrimidin-7-one

Formula

C18 H16 F2 N8 O2

Formal charge

0

Molecular weight

414.369 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 Fc4ccc(OC=2C(=O)N(c1nc(ncc1C=2)NC(Cn3ncnn3)C)C)c(F)c4
SMILES CACTVS 3.341 C[CH](Cn1ncnn1)Nc2ncc3C=C(Oc4ccc(F)cc4F)C(=O)N(C)c3n2
SMILES OpenEye OEToolkits 1.5.0 CC(Cn1ncnn1)Nc2ncc3c(n2)N(C(=O)C(=C3)Oc4ccc(cc4F)F)C
Canonical SMILES CACTVS 3.341 C[C@@H](Cn1ncnn1)Nc2ncc3C=C(Oc4ccc(F)cc4F)C(=O)N(C)c3n2
Canonical SMILES OpenEye OEToolkits 1.5.0 C[C@@H](Cn1ncnn1)Nc2ncc3c(n2)N(C(=O)C(=C3)Oc4ccc(cc4F)F)C

IUPAC InChI

InChI=1S/C18H16F2N8O2/c1-10(8-28-23-9-22-26-28)24-18-21-7-11-5-15(17(29)27(2)16(11)25-18)30-14-4-3-12(19)6-13(14)20/h3-7,9-10H,8H2,1-2H3,(H,21,24,25)/t10-/m0/s1

IUPAC InChI key

WIGNNIARPGHXFO-JTQLQIEISA-N
FMK

wwPDB Information

Atom count

46 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2008-12-31

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned