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- ChemComp-ZYS: [4-amino-2-(tert-butylamino)-1,3-thiazol-5-yl](phenyl)methanone -

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Basic information

EntryDatabase: PDB chemical components / ID: ZYS
NameName: [4-amino-2-(tert-butylamino)-1,3-thiazol-5-yl](phenyl)methanone

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Chemical information

Composition
Formula: C14H17N3OS / Number of atoms: 36 / Formula weight: 275.369 / Formal charge: 0
Others

2wms

Type: non-polymer / PDB classification: HETAIN / Three letter code: ZYS / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2WMS
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=C(c1sc(nc1N)NC(C)(C)C)c2ccccc2
CACTVS 3.352CC(C)(C)Nc1sc(c(N)n1)C(=O)c2ccccc2
OpenEye OEToolkits 1.6.1CC(C)(C)Nc1nc(c(s1)C(=O)c2ccccc2)N

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SMILES CANONICAL

CACTVS 3.352CC(C)(C)Nc1sc(c(N)n1)C(=O)c2ccccc2
OpenEye OEToolkits 1.6.1CC(C)(C)Nc1nc(c(s1)C(=O)c2ccccc2)N

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InChI

InChI 1.03InChI=1S/C14H17N3OS/c1-14(2,3)17-13-16-12(15)11(19-13)10(18)9-7-5-4-6-8-9/h4-8H,15H2,1-3H3,(H,16,17)

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InChIKey

InChI 1.03KEHNGAHNKVLUSC-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.04[4-amino-2-(tert-butylamino)-1,3-thiazol-5-yl](phenyl)methanone
OpenEye OEToolkits 1.6.1[4-amino-2-(tert-butylamino)-1,3-thiazol-5-yl]-phenyl-methanone

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PDB entries

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

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