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- ChemComp-6TD: 2-[3-(4-methoxybenzyl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-y... -

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Basic information

EntryDatabase: PDB chemical components / ID: 6TD
NameName: 2-[3-(4-methoxybenzyl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-1H-indole
Synonyms: 6-(1H-indol-2-yl)-3-(4-methoxybenzyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

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Chemical information

Composition
Formula: C19H15N5OS / Number of atoms: 41 / Formula weight: 361.42 / Formal charge: 0
Others

4o4n
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 6TD / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4O4N
History
Create componentJan 10, 2014
Initial releaseJul 4, 2018
Modify synonymsMar 13, 2021
External linksUniChem / ChemSpider / BindingDB / 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 12.01n1nc3sc(nn3c1Cc2ccc(OC)cc2)c5cc4ccccc4n5
CACTVS 3.385COc1ccc(Cc2nnc3sc(nn23)c4[nH]c5ccccc5c4)cc1
OpenEye OEToolkits 1.7.6COc1ccc(cc1)Cc2nnc3n2nc(s3)c4cc5ccccc5[nH]4

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SMILES CANONICAL

CACTVS 3.385COc1ccc(Cc2nnc3sc(nn23)c4[nH]c5ccccc5c4)cc1
OpenEye OEToolkits 1.7.6COc1ccc(cc1)Cc2nnc3n2nc(s3)c4cc5ccccc5[nH]4

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InChI

InChI 1.03InChI=1S/C19H15N5OS/c1-25-14-8-6-12(7-9-14)10-17-21-22-19-24(17)23-18(26-19)16-11-13-4-2-3-5-15(13)20-16/h2-9,11,20H,10H2,1H3

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InChIKey

InChI 1.03ZXLRTUDCUYHDLP-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-[3-(4-methoxybenzyl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-1H-indole
OpenEye OEToolkits 1.7.66-(1H-indol-2-yl)-3-[(4-methoxyphenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

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PDB entries

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PDB-5ya5:
CRYSTAL STRUCTURE OF c-MET IN COMPLEX WITH NOVEL INHIBITOR

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