Chemical Components in the PDB

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3G3 : Summary

Code

3G3

One-letter code

X

Molecule name

2-[2-(1H-tetrazol-5-yl)ethyl]-1H-isoindole-1,3(2H)-dione

Systematic names

ProgramVersionName
ACDLabs 10.04 2-[2-(1H-tetrazol-5-yl)ethyl]-1H-isoindole-1,3(2H)-dione
OpenEye OEToolkits 1.5.0 2-[2-(1H-1,2,3,4-tetrazol-5-yl)ethyl]isoindole-1,3-dione

Formula

C11 H9 N5 O2

Formal charge

0

Molecular weight

243.221 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C1N(C(=O)c2ccccc12)CCc3nnnn3
SMILES CACTVS 3.341 O=C1N(CCc2[nH]nnn2)C(=O)c3ccccc13
SMILES OpenEye OEToolkits 1.5.0 c1ccc2c(c1)C(=O)N(C2=O)CCc3[nH]nnn3
Canonical SMILES CACTVS 3.341 O=C1N(CCc2[nH]nnn2)C(=O)c3ccccc13
Canonical SMILES OpenEye OEToolkits 1.5.0 c1ccc2c(c1)C(=O)N(C2=O)CCc3[nH]nnn3

IUPAC InChI

InChI=1S/C11H9N5O2/c17-10-7-3-1-2-4-8(7)11(18)16(10)6-5-9-12-14-15-13-9/h1-4H,5-6H2,(H,12,13,14,15)

IUPAC InChI key

DEOJDUHRJBKATO-UHFFFAOYSA-N
3G3

wwPDB Information

Atom count

27 (18 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2009-02-03

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned