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- ChemComp-IQ5: N-(2-AZANYL-6-METHYL-1,3-BENZOTHIAZOL-5-YL)ETHANAMIDE -

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Basic information

EntryDatabase: PDB chemical components / ID: IQ5
NameName: N-(2-azanyl-6-methyl-1,3-benzothiazol-5-yl)ethanamide

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Chemical information

Composition
Formula: C10H11N3OS / Number of atoms: 26 / Formula weight: 221.279 / Formal charge: 0
Others

5fnd

Type: non-polymer / PDB classification: HETAIN / Three letter code: IQ5 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5FND
History
Create componentNov 13, 2015
Initial releaseNov 23, 2016
External linksUniChem / ChemSpider / CompTox / PubChem / ZINC / 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 3.385CC(=O)Nc1cc2nc(N)sc2cc1C
OpenEye OEToolkits 1.7.6Cc1cc2c(cc1NC(=O)C)nc(s2)N

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SMILES CANONICAL

CACTVS 3.385CC(=O)Nc1cc2nc(N)sc2cc1C
OpenEye OEToolkits 1.7.6Cc1cc2c(cc1NC(=O)C)nc(s2)N

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InChI

InChI 1.03InChI=1S/C10H11N3OS/c1-5-3-9-8(13-10(11)15-9)4-7(5)12-6(2)14/h3-4H,1-2H3,(H2,11,13)(H,12,14)

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InChIKey

InChI 1.03DUWIACCTNKYBNV-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 1.7.6N-(2-azanyl-6-methyl-1,3-benzothiazol-5-yl)ethanamide

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PDB entries

Showing all 1 items

PDB-5fnd:
Dynamic Undocking and the Quasi-Bound State as tools for Drug Design

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