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- ChemComp-3U6: 6-[5-(5-amino-1,3,4-thiadiazol-2-yl)-1H-indol-3-yl]-N-cyclopentyl... -

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Basic information

EntryDatabase: PDB chemical components / ID: 3U6
NameName: 6-[5-(5-amino-1,3,4-thiadiazol-2-yl)-1H-indol-3-yl]-N-cyclopentylpyridin-2-amine

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Chemical information

Composition
Formula: C20H20N6S / Number of atoms: 47 / Formula weight: 376.478 / Formal charge: 0
Others

4wt6

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 3U6 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4WT6
History
Create componentOct 30, 2014
Initial releaseFeb 11, 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 12.01n1nc(sc1c2cc3c(cc2)ncc3c5nc(NC4CCCC4)ccc5)N
CACTVS 3.385Nc1sc(nn1)c2ccc3[nH]cc(c4cccc(NC5CCCC5)n4)c3c2
OpenEye OEToolkits 1.9.2c1cc(nc(c1)NC2CCCC2)c3c[nH]c4c3cc(cc4)c5nnc(s5)N

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SMILES CANONICAL

CACTVS 3.385Nc1sc(nn1)c2ccc3[nH]cc(c4cccc(NC5CCCC5)n4)c3c2
OpenEye OEToolkits 1.9.2c1cc(nc(c1)NC2CCCC2)c3c[nH]c4c3cc(cc4)c5nnc(s5)N

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InChI

InChI 1.03InChI=1S/C20H20N6S/c21-20-26-25-19(27-20)12-8-9-16-14(10-12)15(11-22-16)17-6-3-7-18(24-17)23-13-4-1-2-5-13/h3,6-11,13,22H,1-2,4-5H2,(H2,21,26)(H,23,24)

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InChIKey

InChI 1.03LYSVYDGAEVIKAF-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.016-[5-(5-amino-1,3,4-thiadiazol-2-yl)-1H-indol-3-yl]-N-cyclopentylpyridin-2-amine
OpenEye OEToolkits 1.9.25-[3-[6-(cyclopentylamino)pyridin-2-yl]-1H-indol-5-yl]-1,3,4-thiadiazol-2-amine

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PDB entries

Showing all 1 items

PDB-4wt6:
Crystal structure of human Pim-1 kinase in complex with a thiadiazolamine-indole inhibitor.

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