Chemical Components in the PDB

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QEW : Summary

Code

QEW

One-letter code

X

Molecule name

1-[6-(6-methoxyisoquinolin-7-yl)-1,3-benzothiazol-2-yl]-3-(2-oxidanylideneethyl)urea

Systematic names

ProgramVersionName
OpenEye OEToolkits 3.1.0.0 1-[6-(6-methoxyisoquinolin-7-yl)-1,3-benzothiazol-2-yl]-3-(2-oxidanylideneethyl)urea

Formula

C20 H16 N4 O3 S

Formal charge

0

Molecular weight

392.431 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 COc1cc2ccncc2cc1c3ccc4nc(NC(=O)NCC=O)sc4c3
SMILES OpenEye OEToolkits 3.1.0.0 COc1cc2ccncc2cc1c3ccc4c(c3)sc(n4)NC(=O)NCC=O
Canonical SMILES CACTVS 3.385 COc1cc2ccncc2cc1c3ccc4nc(NC(=O)NCC=O)sc4c3
Canonical SMILES OpenEye OEToolkits 3.1.0.0 COc1cc2ccncc2cc1c3ccc4c(c3)sc(n4)NC(=O)NCC=O

IUPAC InChI

InChI=1S/C20H16N4O3S/c1-27-17-9-12-4-5-21-11-14(12)8-15(17)13-2-3-16-18(10-13)28-20(23-16)24-19(26)22-6-7-25/h2-5,7-11H,6H2,1H3,(H2,22,23,24,26)

IUPAC InChI key

BTOGRSOLMDUWDV-UHFFFAOYSA-N
QEW

wwPDB Information

Atom count

44 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-10-26

Last modified at

2024-09-27

Status

Released

Obsoleted

Not Assigned