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- ChemComp-KWD: 2-cyano-~{N}-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]ethanamide -

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Basic information

EntryDatabase: PDB chemical components / ID: KWD
NameName: 2-cyano-~{N}-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]ethanamide

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Chemical information

Composition
Formula: C12H7Cl2N3OS / Number of atoms: 26 / Formula weight: 312.174 / Formal charge: 0
Others

6npe

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: KWD / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6NPE
History
Create componentJan 18, 2019
Modify value orderJan 18, 2019
Modify value orderMar 1, 2019
Initial releaseMar 13, 2019
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / SureChEMBL / 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 3.385Clc1ccc(cc1Cl)c2csc(NC(=O)CC#N)n2
OpenEye OEToolkits 2.0.7c1cc(c(cc1c2csc(n2)NC(=O)CC#N)Cl)Cl

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SMILES CANONICAL

CACTVS 3.385Clc1ccc(cc1Cl)c2csc(NC(=O)CC#N)n2
OpenEye OEToolkits 2.0.7c1cc(c(cc1c2csc(n2)NC(=O)CC#N)Cl)Cl

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InChI

InChI 1.03InChI=1S/C12H7Cl2N3OS/c13-8-2-1-7(5-9(8)14)10-6-19-12(16-10)17-11(18)3-4-15/h1-2,5-6H,3H2,(H,16,17,18)

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InChIKey

InChI 1.03UVZNRMKUEHJMJX-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-6npe:
C-abl Kinase domain with the activator(cmpd6), 2-cyano-N-(4-(3,4-dichlorophenyl)thiazol-2-yl)acetamide

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