Chemical Components in the PDB

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O3H : Summary

Code

O3H

One-letter code

X

Molecule name

2-[2-(4-pyridin-2-ylpiperazin-1-yl)ethylsulfanyl]-3~{H}-quinazolin-4-one

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 2-[2-(4-pyridin-2-ylpiperazin-1-yl)ethylsulfanyl]-3~{H}-quinazolin-4-one

Formula

C19 H21 N5 O S

Formal charge

0

Molecular weight

367.468 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 O=C1NC(=Nc2ccccc12)SCCN3CCN(CC3)c4ccccn4
SMILES OpenEye OEToolkits 2.0.7 c1ccc2c(c1)C(=O)NC(=N2)SCCN3CCN(CC3)c4ccccn4
Canonical SMILES CACTVS 3.385 O=C1NC(=Nc2ccccc12)SCCN3CCN(CC3)c4ccccn4
Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccc2c(c1)C(=O)NC(=N2)SCCN3CCN(CC3)c4ccccn4

IUPAC InChI

InChI=1S/C19H21N5OS/c25-18-15-5-1-2-6-16(15)21-19(22-18)26-14-13-23-9-11-24(12-10-23)17-7-3-4-8-20-17/h1-8H,9-14H2,(H,21,22,25)

IUPAC InChI key

AFXJUCILCGBUNX-UHFFFAOYSA-N
O3H

wwPDB Information

Atom count

47 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-01-22

Last modified at

2020-05-29

Status

Released

Obsoleted

Not Assigned