Chemical Components in the PDB

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9CB : Summary

Code

9CB

One-letter code

X

Molecule name

7-chloranyl-2-[4-[2-hydroxyethyl(methyl)amino]phenyl]-3~{H}-quinazolin-4-one

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 7-chloranyl-2-[4-[2-hydroxyethyl(methyl)amino]phenyl]-3~{H}-quinazolin-4-one

Formula

C17 H16 Cl N3 O2

Formal charge

0

Molecular weight

329.781 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CN(CCO)c1ccc(cc1)C2=Nc3cc(Cl)ccc3C(=O)N2
SMILES OpenEye OEToolkits 2.0.6 CN(CCO)c1ccc(cc1)C2=Nc3cc(ccc3C(=O)N2)Cl
Canonical SMILES CACTVS 3.385 CN(CCO)c1ccc(cc1)C2=Nc3cc(Cl)ccc3C(=O)N2
Canonical SMILES OpenEye OEToolkits 2.0.6 CN(CCO)c1ccc(cc1)C2=Nc3cc(ccc3C(=O)N2)Cl

IUPAC InChI

InChI=1S/C17H16ClN3O2/c1-21(8-9-22)13-5-2-11(3-6-13)16-19-15-10-12(18)4-7-14(15)17(23)20-16/h2-7,10,22H,8-9H2,1H3,(H,19,20,23)

IUPAC InChI key

BVRNUZUFOQOYPZ-UHFFFAOYSA-N
9CB

wwPDB Information

Atom count

39 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-05-05

Last modified at

2018-03-09

Status

Released

Obsoleted

Not Assigned