Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

7JM : Summary

Code

7JM

One-letter code

X

Molecule name

6-(2-methylpyridin-3-yl)-8-oxidanyl-3~{H}-quinazolin-4-one

Synonyms

8-hydroxy-6-(2-methylpyridin-3-yl)-3H-quinazolin-4-one

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 6-(2-methylpyridin-3-yl)-8-oxidanyl-3~{H}-quinazolin-4-one

Formula

C14 H11 N3 O2

Formal charge

0

Molecular weight

253.256 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Cc1ncccc1c2cc(O)c3N=CNC(=O)c3c2
SMILES OpenEye OEToolkits 2.0.6 Cc1c(cccn1)c2cc3c(c(c2)O)N=CNC3=O
Canonical SMILES CACTVS 3.385 Cc1ncccc1c2cc(O)c3N=CNC(=O)c3c2
Canonical SMILES OpenEye OEToolkits 2.0.6 Cc1c(cccn1)c2cc3c(c(c2)O)N=CNC3=O

IUPAC InChI

InChI=1S/C14H11N3O2/c1-8-10(3-2-4-15-8)9-5-11-13(12(18)6-9)16-7-17-14(11)19/h2-7,18H,1H3,(H,16,17,19)

IUPAC InChI key

VPSVVKQCDRXIFW-UHFFFAOYSA-N
7JM

wwPDB Information

Atom count

30 (19 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

2021-03-01

Status

Released

Obsoleted

Not Assigned