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- ChemComp-4CN: 1-methyl-5-(2-methyl-1,3-thiazol-4-yl)-1,3-dihydro-2H-indol-2-one -

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Basic information

EntryDatabase: PDB chemical components / ID: 4CN
NameName: 1-methyl-5-(2-methyl-1,3-thiazol-4-yl)-1,3-dihydro-2H-indol-2-one

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Chemical information

Composition
Formula: C13H12N2OS / Number of atoms: 29 / Formula weight: 244.312 / Formal charge: 0
Others

4yab

Type: NON-POLYMER / PDB classification: HETAIN / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4YAB
History
Create componentFeb 27, 2015
Other modificationFeb 27, 2015
Initial releaseJun 24, 2015
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 12.01Cc1scc(n1)c3cc2CC(N(c2cc3)C)=O
CACTVS 3.385CN1C(=O)Cc2cc(ccc12)c3csc(C)n3
OpenEye OEToolkits 1.9.2Cc1nc(cs1)c2ccc3c(c2)CC(=O)N3C

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SMILES CANONICAL

CACTVS 3.385CN1C(=O)Cc2cc(ccc12)c3csc(C)n3
OpenEye OEToolkits 1.9.2Cc1nc(cs1)c2ccc3c(c2)CC(=O)N3C

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InChI

InChI 1.03InChI=1S/C13H12N2OS/c1-8-14-11(7-17-8)9-3-4-12-10(5-9)6-13(16)15(12)2/h3-5,7H,6H2,1-2H3

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InChIKey

InChI 1.03ZBEXFNOIOKBKIV-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.011-methyl-5-(2-methyl-1,3-thiazol-4-yl)-1,3-dihydro-2H-indol-2-one
OpenEye OEToolkits 1.9.21-methyl-5-(2-methyl-1,3-thiazol-4-yl)-3H-indol-2-one

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PDB entries

Showing all 1 items

PDB-4yab:
Crystal structure of TRIM24 PHD-bromodomain complexed with 1-methyl-5-(2-methyl-1 3-thiazol-4-yl)-2 3-dihydro-1H-indol-2-one (1)

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