Chemical Components in the PDB

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7JL : Summary

Code

7JL

One-letter code

X

Molecule name

6-bromanyl-8-oxidanyl-3~{H}-quinazolin-4-one

Synonyms

6-bromo-8-hydroxy-3H-quinazolin-4-one

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 6-bromanyl-8-oxidanyl-3~{H}-quinazolin-4-one

Formula

C8 H5 Br N2 O2

Formal charge

0

Molecular weight

241.041 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Oc1cc(Br)cc2C(=O)NC=Nc12
SMILES OpenEye OEToolkits 2.0.6 c1c(cc(c2c1C(=O)NC=N2)O)Br
Canonical SMILES CACTVS 3.385 Oc1cc(Br)cc2C(=O)NC=Nc12
Canonical SMILES OpenEye OEToolkits 2.0.6 c1c(cc(c2c1C(=O)NC=N2)O)Br

IUPAC InChI

InChI=1S/C8H5BrN2O2/c9-4-1-5-7(6(12)2-4)10-3-11-8(5)13/h1-3,12H,(H,10,11,13)

IUPAC InChI key

AUPAGWVOMYPVRN-UHFFFAOYSA-N
7JL

wwPDB Information

Atom count

18 (13 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-11-02

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned