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- ChemComp-YNE: 2-(3-piperidin-4-yloxy-1-benzothiophen-2-yl)-5-[(1,3,5-trimethylp... -

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Basic information

EntryDatabase: PDB chemical components / ID: YNE
NameName: 2-(3-piperidin-4-yloxy-1-benzothiophen-2-yl)-5-[(1,3,5-trimethylpyrazol-4-yl)methyl]-1,3,4-oxadiazole

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Chemical information

Composition
Formula: C22H25N5O2S / Number of atoms: 55 / Formula weight: 423.531 / Formal charge: 0
Others

2yne

Type: non-polymer / PDB classification: HETAIN / Three letter code: YNE / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2YNE
History
Create componentOct 13, 2012
Initial releaseJan 15, 2014
Modify descriptorSep 5, 2014
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEMBL / GtoPharmacology / Nikkaji / 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

ACDLabs 12.01n1n(c(c(c1C)Cc2nnc(o2)c5sc3ccccc3c5OC4CCNCC4)C)C
CACTVS 3.385Cn1nc(C)c(Cc2oc(nn2)c3sc4ccccc4c3OC5CCNCC5)c1C
OpenEye OEToolkits 1.9.2Cc1c(c(n(n1)C)C)Cc2nnc(o2)c3c(c4ccccc4s3)OC5CCNCC5

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SMILES CANONICAL

CACTVS 3.385Cn1nc(C)c(Cc2oc(nn2)c3sc4ccccc4c3OC5CCNCC5)c1C
OpenEye OEToolkits 1.9.2Cc1c(c(n(n1)C)C)Cc2nnc(o2)c3c(c4ccccc4s3)OC5CCNCC5

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InChI

InChI 1.03InChI=1S/C22H25N5O2S/c1-13-17(14(2)27(3)26-13)12-19-24-25-22(29-19)21-20(28-15-8-10-23-11-9-15)16-6-4-5-7-18(16)30-21/h4-7,15,23H,8-12H2,1-3H3

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InChIKey

InChI 1.03XZORQADPEUSNQJ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-[(2-{5-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]-1,3,4-oxadiazol-2-yl}-1-benzothiophen-3-yl)oxy]piperidine
OpenEye OEToolkits 1.9.22-(3-piperidin-4-yloxy-1-benzothiophen-2-yl)-5-[(1,3,5-trimethylpyrazol-4-yl)methyl]-1,3,4-oxadiazole

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PDB entries

Showing all 1 items

PDB-2yne:
Plasmodium vivax N-myristoyltransferase in complex with a benzothiophene inhibitor

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