Chemical Components in the PDB

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344 : Summary

Code

344

One-letter code

X

Molecule name

6-AMINO-3,7-DIHYDRO-IMIDAZO[4,5-G]QUINAZOLIN-8-ONE

Systematic names

ProgramVersionName
ACDLabs 10.04 6-amino-3,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one
OpenEye OEToolkits 1.5.0 6-amino-3,7-dihydroimidazo[4,5-g]quinazolin-8-one

Formula

C9 H7 N5 O

Formal charge

0

Molecular weight

201.185 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C1c3c(N=C(N)N1)cc2c(ncn2)c3
SMILES CACTVS 3.341 NC1=Nc2cc3[nH]cnc3cc2C(=O)N1
SMILES OpenEye OEToolkits 1.5.0 c1c2c(cc3c1nc[nH]3)N=C(NC2=O)N
Canonical SMILES CACTVS 3.341 NC1=Nc2cc3[nH]cnc3cc2C(=O)N1
Canonical SMILES OpenEye OEToolkits 1.5.0 c1c2c(cc3c1nc[nH]3)N=C(NC2=O)N

IUPAC InChI

InChI=1S/C9H7N5O/c10-9-13-5-2-7-6(11-3-12-7)1-4(5)8(15)14-9/h1-3H,(H,11,12)(H3,10,13,14,15)

IUPAC InChI key

VQSMWFVKBKMHTO-UHFFFAOYSA-N
344

wwPDB Information

Atom count

22 (15 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2005-10-18

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned