Chemical Components in the PDB

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Q4E : Summary

Code

Q4E

One-letter code

X

Molecule name

3-[(2-~{tert}-butyl-1,3-thiazol-4-yl)methyl]-6-chloranyl-quinazolin-4-one

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 3-[(2-~{tert}-butyl-1,3-thiazol-4-yl)methyl]-6-chloranyl-quinazolin-4-one

Formula

C16 H16 Cl N3 O S

Formal charge

0

Molecular weight

333.836 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CC(C)(C)c1scc(CN2C=Nc3ccc(Cl)cc3C2=O)n1
SMILES OpenEye OEToolkits 2.0.7 CC(C)(C)c1nc(cs1)CN2C=Nc3ccc(cc3C2=O)Cl
Canonical SMILES CACTVS 3.385 CC(C)(C)c1scc(CN2C=Nc3ccc(Cl)cc3C2=O)n1
Canonical SMILES OpenEye OEToolkits 2.0.7 CC(C)(C)c1nc(cs1)CN2C=Nc3ccc(cc3C2=O)Cl

IUPAC InChI

InChI=1S/C16H16ClN3OS/c1-16(2,3)15-19-11(8-22-15)7-20-9-18-13-5-4-10(17)6-12(13)14(20)21/h4-6,8-9H,7H2,1-3H3

IUPAC InChI key

FGNPKMRRBOIDGA-UHFFFAOYSA-N
Q4E

wwPDB Information

Atom count

38 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-05-07

Last modified at

2020-09-11

Status

Released

Obsoleted

Not Assigned