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- ChemComp-370: 4-[(2-{5-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1,3,4-oxadiazol-2... -

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Basic information

EntryDatabase: PDB chemical components / ID: 370
NameName: 4-[(2-{5-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1,3,4-oxadiazol-2-yl}-1-benzothiophen-3-yl)oxy]piperidine

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Chemical information

Composition
Formula: C21H23N5O2S / Number of atoms: 52 / Formula weight: 409.505 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: 370 / Ideal coordinates details: Corina
History
Create componentOct 8, 2013
Initial releaseApr 2, 2014
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(c(c1C)Cc2nnc(o2)c5sc3ccccc3c5OC4CCNCC4)C
CACTVS 3.385Cc1[nH]nc(C)c1Cc2oc(nn2)c3sc4ccccc4c3OC5CCNCC5
OpenEye OEToolkits 1.7.6Cc1c(c(n[nH]1)C)Cc2nnc(o2)c3c(c4ccccc4s3)OC5CCNCC5

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SMILES CANONICAL

CACTVS 3.385Cc1[nH]nc(C)c1Cc2oc(nn2)c3sc4ccccc4c3OC5CCNCC5
OpenEye OEToolkits 1.7.6Cc1c(c(n[nH]1)C)Cc2nnc(o2)c3c(c4ccccc4s3)OC5CCNCC5

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InChI

InChI 1.03InChI=1S/C21H23N5O2S/c1-12-16(13(2)24-23-12)11-18-25-26-21(28-18)20-19(27-14-7-9-22-10-8-14)15-5-3-4-6-17(15)29-20/h3-6,14,22H,7-11H2,1-2H3,(H,23,24)

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InChIKey

InChI 1.03BSFSQCSQIOYTCL-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-[(2-{5-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1,3,4-oxadiazol-2-yl}-1-benzothiophen-3-yl)oxy]piperidine
OpenEye OEToolkits 1.7.62-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-5-(3-piperidin-4-yloxy-1-benzothiophen-2-yl)-1,3,4-oxadiazole

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PDB entries

Showing all 1 items

PDB-4caf:
Plasmodium vivax N-myristoyltransferase in complex with a benzothiophene inhibitor (compound 34a)

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