Chemical Components in the PDB

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EU2 : Summary

Code

EU2

One-letter code

X

Molecule name

6-[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-2,3-dihydroisoindol-1-one

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 6-[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-2,3-dihydroisoindol-1-one

Formula

C17 H17 Cl N4 O2

Formal charge

0

Molecular weight

344.795 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Clc1cnc(NC2CCOCC2)nc1c3ccc4CNC(=O)c4c3
SMILES OpenEye OEToolkits 2.0.6 c1cc2c(cc1c3c(cnc(n3)NC4CCOCC4)Cl)C(=O)NC2
Canonical SMILES CACTVS 3.385 Clc1cnc(NC2CCOCC2)nc1c3ccc4CNC(=O)c4c3
Canonical SMILES OpenEye OEToolkits 2.0.6 c1cc2c(cc1c3c(cnc(n3)NC4CCOCC4)Cl)C(=O)NC2

IUPAC InChI

InChI=1S/C17H17ClN4O2/c18-14-9-20-17(21-12-3-5-24-6-4-12)22-15(14)10-1-2-11-8-19-16(23)13(11)7-10/h1-2,7,9,12H,3-6,8H2,(H,19,23)(H,20,21,22)

IUPAC InChI key

GIZKBEAJKWOWLS-UHFFFAOYSA-N
EU2

wwPDB Information

Atom count

41 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-04-13

Last modified at

2018-05-25

Status

Released

Obsoleted

Not Assigned