Chemical Components in the PDB

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9B2 : Summary

Code

9B2

One-letter code

X

Molecule name

2-(4-piperidin-1-ylphenyl)-3~{H}-quinazolin-4-one

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 2-(4-piperidin-1-ylphenyl)-3~{H}-quinazolin-4-one

Formula

C19 H19 N3 O

Formal charge

0

Molecular weight

305.374 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 O=C1NC(=Nc2ccccc12)c3ccc(cc3)N4CCCCC4
SMILES OpenEye OEToolkits 2.0.6 c1ccc2c(c1)C(=O)NC(=N2)c3ccc(cc3)N4CCCCC4
Canonical SMILES CACTVS 3.385 O=C1NC(=Nc2ccccc12)c3ccc(cc3)N4CCCCC4
Canonical SMILES OpenEye OEToolkits 2.0.6 c1ccc2c(c1)C(=O)NC(=N2)c3ccc(cc3)N4CCCCC4

IUPAC InChI

InChI=1S/C19H19N3O/c23-19-16-6-2-3-7-17(16)20-18(21-19)14-8-10-15(11-9-14)22-12-4-1-5-13-22/h2-3,6-11H,1,4-5,12-13H2,(H,20,21,23)

IUPAC InChI key

CVOACSZXXZBJFG-UHFFFAOYSA-N
9B2

wwPDB Information

Atom count

42 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-05-04

Last modified at

2018-03-09

Status

Released

Obsoleted

Not Assigned