Chemical Components in the PDB

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OA3 : Summary

Code

OA3

One-letter code

X

Molecule name

4-amino-7,7-dimethyl-7,8-dihydroquinazolin-5(6H)-one

Systematic names

ProgramVersionName
ACDLabs 10.04 4-amino-7,7-dimethyl-7,8-dihydroquinazolin-5(6H)-one
OpenEye OEToolkits 1.6.1 4-amino-7,7-dimethyl-6,8-dihydroquinazolin-5-one

Formula

C10 H13 N3 O

Formal charge

0

Molecular weight

191.23 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C2c1c(ncnc1N)CC(C2)(C)C
SMILES CACTVS 3.352 CC1(C)CC(=O)c2c(N)ncnc2C1
SMILES OpenEye OEToolkits 1.6.1 CC1(Cc2c(c(ncn2)N)C(=O)C1)C
Canonical SMILES CACTVS 3.352 CC1(C)CC(=O)c2c(N)ncnc2C1
Canonical SMILES OpenEye OEToolkits 1.6.1 CC1(Cc2c(c(ncn2)N)C(=O)C1)C

IUPAC InChI

InChI=1S/C10H13N3O/c1-10(2)3-6-8(7(14)4-10)9(11)13-5-12-6/h5H,3-4H2,1-2H3,(H2,11,12,13)

IUPAC InChI key

DYPFWRCGECJCBK-UHFFFAOYSA-N
OA3

wwPDB Information

Atom count

27 (14 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

Is modified

No

Standard parent

Not Assigned

Defined at

2008-12-18

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned