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- ChemComp-Z60: [4-amino-2-(prop-2-en-1-ylamino)-1,3-thiazol-5-yl](5-chlorothioph... -

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Basic information

EntryDatabase: PDB chemical components / ID: Z60
NameName: [4-amino-2-(prop-2-en-1-ylamino)-1,3-thiazol-5-yl](5-chlorothiophen-2-yl)methanone

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Chemical information

Composition
Formula: C11H10ClN3OS2 / Number of atoms: 28 / Formula weight: 299.8 / Formal charge: 0
Others

3s00

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: Z60 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3S00
History
Create componentMay 13, 2011
Modify descriptorJun 4, 2011
Initial releaseOct 26, 2012
External linksUniChem / ChemSpider / ChEMBL / 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

ACDLabs 12.01Clc1sc(cc1)C(=O)c2sc(nc2N)NC\C=C
CACTVS 3.370Nc1nc(NCC=C)sc1C(=O)c2sc(Cl)cc2
OpenEye OEToolkits 1.7.2C=CCNc1nc(c(s1)C(=O)c2ccc(s2)Cl)N

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SMILES CANONICAL

CACTVS 3.370Nc1nc(NCC=C)sc1C(=O)c2sc(Cl)cc2
OpenEye OEToolkits 1.7.2C=CCNc1nc(c(s1)C(=O)c2ccc(s2)Cl)N

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InChI

InChI 1.03InChI=1S/C11H10ClN3OS2/c1-2-5-14-11-15-10(13)9(18-11)8(16)6-3-4-7(12)17-6/h2-4H,1,5,13H2,(H,14,15)

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InChIKey

InChI 1.03KOFQZAVTXLVRJI-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01[4-amino-2-(prop-2-en-1-ylamino)-1,3-thiazol-5-yl](5-chlorothiophen-2-yl)methanone
OpenEye OEToolkits 1.7.2[4-azanyl-2-(prop-2-enylamino)-1,3-thiazol-5-yl]-(5-chloranylthiophen-2-yl)methanone

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PDB entries

Showing all 1 items

PDB-3s00:
CDK2 in complex with inhibitor L4-14

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