Chemical Components in the PDB

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HRD : Summary

Code

HRD

One-letter code

X

Molecule name

2,6-bis(methylamino)-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one

Systematic names

ProgramVersionName
ACDLabs 12.01 2,6-bis(methylamino)-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one
OpenEye OEToolkits 1.7.2 2,6-bis(methylamino)-1,7-dihydroimidazo[4,5-g]quinazolin-8-one

Formula

C11 H12 N6 O

Formal charge

0

Molecular weight

244.253 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C2c3cc1nc(nc1cc3N=C(NC)N2)NC
SMILES CACTVS 3.370 CNC1=Nc2cc3nc(NC)[nH]c3cc2C(=O)N1
SMILES OpenEye OEToolkits 1.7.2 CNc1[nH]c2cc3c(cc2n1)N=C(NC3=O)NC
Canonical SMILES CACTVS 3.370 CNC1=Nc2cc3nc(NC)[nH]c3cc2C(=O)N1
Canonical SMILES OpenEye OEToolkits 1.7.2 CNc1[nH]c2cc3c(cc2n1)N=C(NC3=O)NC

IUPAC InChI

InChI=1S/C11H12N6O/c1-12-10-15-7-3-5-6(4-8(7)16-10)14-11(13-2)17-9(5)18/h3-4H,1-2H3,(H2,12,15,16)(H2,13,14,17,18)

IUPAC InChI key

YOTQNVNIJNKFAK-UHFFFAOYSA-N
HRD

wwPDB Information

Atom count

30 (18 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-05-04

Last modified at

2012-04-20

Status

Released

Obsoleted

Not Assigned