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- ChemComp-QEW: 1-[6-(6-methoxyisoquinolin-7-yl)-1,3-benzothiazol-2-yl]-3-(2-oxid... -

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Basic information

EntryDatabase: PDB chemical components / ID: QEW
NameName: 1-[6-(6-methoxyisoquinolin-7-yl)-1,3-benzothiazol-2-yl]-3-(2-oxidanylideneethyl)urea

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Chemical information

Composition
Formula: C20H16N4O3S / Number of atoms: 44 / Formula weight: 392.431 / Formal charge: 0
Others

8h7f

Type: non-polymer / PDB classification: HETAIN / Three letter code: QEW / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8H7F
History
Create componentOct 26, 2022
Initial releaseMar 1, 2023
External linksUniChem / ChemSpider / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

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

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SMILES CANONICAL

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

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InChI

InChI 1.06InChI=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)

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InChIKey

InChI 1.06BTOGRSOLMDUWDV-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-8h7f:
The crystal structure of human abl1 kinase domain in complex with abl1-B-EBA

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