Chemical Components in the PDB

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TAQ : Summary

Code

TAQ

One-letter code

X

Molecule name

2,4,6-TRIAMINOQUINAZOLINE

Systematic names

ProgramVersionName
ACDLabs 10.04 quinazoline-2,4,6-triamine
OpenEye OEToolkits 1.5.0 quinazoline-2,4,6-triamine

Formula

C8 H9 N5

Formal charge

0

Molecular weight

175.191 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 n2c1c(cc(cc1)N)c(nc2N)N
SMILES CACTVS 3.341 Nc1ccc2nc(N)nc(N)c2c1
SMILES OpenEye OEToolkits 1.5.0 c1cc2c(cc1N)c(nc(n2)N)N
Canonical SMILES CACTVS 3.341 Nc1ccc2nc(N)nc(N)c2c1
Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc2c(cc1N)c(nc(n2)N)N

IUPAC InChI

InChI=1S/C8H9N5/c9-4-1-2-6-5(3-4)7(10)13-8(11)12-6/h1-3H,9H2,(H4,10,11,12,13)

IUPAC InChI key

LJBWEZVYRBKOCI-UHFFFAOYSA-N
TAQ

wwPDB Information

Atom count

22 (13 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2004-06-02

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned