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- ChemComp-ZYQ: N-(4-OXO-5,6,7,8-TETRAHYDRO-4H-[1,3]THIAZOLO[5,4-C]AZEPIN-2-YL)AC... -

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Basic information

EntryDatabase: PDB chemical components / ID: ZYQ
NameName: N-(4-oxo-5,6,7,8-tetrahydro-4H-[1,3]thiazolo[5,4-C]azepin-2-yl)acetamide

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Chemical information

Composition
Formula: C9H11N3O2S / Number of atoms: 26 / Formula weight: 225.268 / Formal charge: 0
Others

2wmq

Type: non-polymer / PDB classification: HETAIN / Three letter code: ZYQ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2WMQ
History
Create componentJul 3, 2009
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
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

ACDLabs 10.04O=C1NCCCc2nc(sc12)NC(=O)C
CACTVS 3.352CC(=O)Nc1sc2C(=O)NCCCc2n1
OpenEye OEToolkits 1.6.1CC(=O)Nc1nc2c(s1)C(=O)NCCC2

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SMILES CANONICAL

CACTVS 3.352CC(=O)Nc1sc2C(=O)NCCCc2n1
OpenEye OEToolkits 1.6.1CC(=O)Nc1nc2c(s1)C(=O)NCCC2

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InChI

InChI 1.03InChI=1S/C9H11N3O2S/c1-5(13)11-9-12-6-3-2-4-10-8(14)7(6)15-9/h2-4H2,1H3,(H,10,14)(H,11,12,13)

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InChIKey

InChI 1.03OYHOEDBNAJPFKK-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.04N-(4-oxo-5,6,7,8-tetrahydro-4H-[1,3]thiazolo[5,4-c]azepin-2-yl)acetamide
OpenEye OEToolkits 1.6.1N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)ethanamide

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PDB entries

Showing all 1 items

PDB-2wmq:
Crystal structure of checkpoint kinase 1 (Chk1) in complex with inhibitors

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