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A91 : Summary

Code

A91

One-letter code

X

Molecule name

3-({2-[(2-AMINO-6-METHYLPYRIMIDIN-4-YL)ETHYNYL]BENZYL}AMINO)-1,3-OXAZOL-2(3H)-ONE

Systematic names

ProgramVersionName
ACDLabs 10.04 3-({2-[(2-amino-6-methylpyrimidin-4-yl)ethynyl]benzyl}amino)-1,3-oxazol-2(3H)-one
OpenEye OEToolkits 1.5.0 3-[[2-[2-(2-amino-6-methyl-pyrimidin-4-yl)ethynyl]phenyl]methylamino]-1,3-oxazol-2-one

Formula

C17 H15 N5 O2

Formal charge

0

Molecular weight

321.333 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C3OC=CN3NCc2ccccc2C#Cc1nc(nc(c1)C)N
SMILES CACTVS 3.341 Cc1cc(nc(N)n1)C#Cc2ccccc2CNN3C=COC3=O
SMILES OpenEye OEToolkits 1.5.0 Cc1cc(nc(n1)N)C#Cc2ccccc2CNN3C=COC3=O
Canonical SMILES CACTVS 3.341 Cc1cc(nc(N)n1)C#Cc2ccccc2CNN3C=COC3=O
Canonical SMILES OpenEye OEToolkits 1.5.0 Cc1cc(nc(n1)N)C#Cc2ccccc2CNN3C=COC3=O

IUPAC InChI

InChI=1S/C17H15N5O2/c1-12-10-15(21-16(18)20-12)7-6-13-4-2-3-5-14(13)11-19-22-8-9-24-17(22)23/h2-5,8-10,19H,11H2,1H3,(H2,18,20,21)

IUPAC InChI key

ZUJWSOPIDUWELP-UHFFFAOYSA-N
A91

wwPDB Information

Atom count

39 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2007-07-05

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned