Chemical Components in the PDB

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AQO : Summary

Code

AQO

One-letter code

X

Molecule name

2-AMINOQUINAZOLIN-4(3H)-ONE

Systematic names

ProgramVersionName
ACDLabs 10.04 2-aminoquinazolin-4(3H)-one
OpenEye OEToolkits 1.5.0 2-amino-3H-quinazolin-4-one

Formula

C8 H7 N3 O

Formal charge

0

Molecular weight

161.161 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C1c2c(N=C(N1)N)cccc2
SMILES CACTVS 3.341 NC1=Nc2ccccc2C(=O)N1
SMILES OpenEye OEToolkits 1.5.0 c1ccc2c(c1)C(=O)NC(=N2)N
Canonical SMILES CACTVS 3.341 NC1=Nc2ccccc2C(=O)N1
Canonical SMILES OpenEye OEToolkits 1.5.0 c1ccc2c(c1)C(=O)NC(=N2)N

IUPAC InChI

InChI=1S/C8H7N3O/c9-8-10-6-4-2-1-3-5(6)7(12)11-8/h1-4H,(H3,9,10,11,12)

IUPAC InChI key

SDTFBAXSPXZDKC-UHFFFAOYSA-N
AQO

wwPDB Information

Atom count

19 (12 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2004-01-15

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned