Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

FML : Summary

Code

FML

One-letter code

X

Molecule name

6-(2,4-difluorophenoxy)-N-[(1S)-1-methyl-2-(methylsulfonyl)ethyl]-1H-pyrazolo[3,4-d]pyrimidin-3-amine

Systematic names

ProgramVersionName
ACDLabs 10.04 6-(2,4-difluorophenoxy)-N-[(1S)-1-methyl-2-(methylsulfonyl)ethyl]-1H-pyrazolo[3,4-d]pyrimidin-3-amine
OpenEye OEToolkits 1.5.0 6-(2,4-difluorophenoxy)-N-[(2S)-1-methylsulfonylpropan-2-yl]-1H-pyrazolo[5,4-d]pyrimidin-3-amine

Formula

C15 H15 F2 N5 O3 S

Formal charge

0

Molecular weight

383.373 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 Fc3ccc(Oc1ncc2c(n1)nnc2NC(C)CS(=O)(=O)C)c(F)c3
SMILES CACTVS 3.341 C[CH](C[S](C)(=O)=O)Nc1n[nH]c2nc(Oc3ccc(F)cc3F)ncc12
SMILES OpenEye OEToolkits 1.5.0 CC(CS(=O)(=O)C)Nc1c2cnc(nc2[nH]n1)Oc3ccc(cc3F)F
Canonical SMILES CACTVS 3.341 C[C@@H](C[S](C)(=O)=O)Nc1n[nH]c2nc(Oc3ccc(F)cc3F)ncc12
Canonical SMILES OpenEye OEToolkits 1.5.0 C[C@@H](CS(=O)(=O)C)Nc1c2cnc(nc2[nH]n1)Oc3ccc(cc3F)F

IUPAC InChI

InChI=1S/C15H15F2N5O3S/c1-8(7-26(2,23)24)19-13-10-6-18-15(20-14(10)22-21-13)25-12-4-3-9(16)5-11(12)17/h3-6,8H,7H2,1-2H3,(H2,18,19,20,21,22)/t8-/m0/s1

IUPAC InChI key

BIWWSRSPBBUSCN-QMMMGPOBSA-N
FML

wwPDB Information

Atom count

41 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2009-01-05

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned