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- ChemComp-X25: 4-{[2-(3-benzyl-1,2,4-oxadiazol-5-yl)-3-methyl-1-benzofuran-4-yl]... -

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Basic information

EntryDatabase: PDB chemical components / ID: X25
NameName: 4-{[2-(3-benzyl-1,2,4-oxadiazol-5-yl)-3-methyl-1-benzofuran-4-yl]oxy}piperidine

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Chemical information

Composition
Formula: C23H23N3O3 / Number of atoms: 52 / Formula weight: 389.447 / Formal charge: 0
Others

4b13

Type: non-polymer / PDB classification: HETAIN / Three letter code: X25 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4B13
History
Create componentJul 6, 2012
Initial releaseOct 12, 2012
Modify descriptorSep 5, 2014
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / PubChem_TPharma / 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 12.01n1c(onc1Cc2ccccc2)c4oc5cccc(OC3CCNCC3)c5c4C
CACTVS 3.385Cc1c(oc2cccc(OC3CCNCC3)c12)c4onc(Cc5ccccc5)n4
OpenEye OEToolkits 1.9.2Cc1c2c(cccc2OC3CCNCC3)oc1c4nc(no4)Cc5ccccc5

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SMILES CANONICAL

CACTVS 3.385Cc1c(oc2cccc(OC3CCNCC3)c12)c4onc(Cc5ccccc5)n4
OpenEye OEToolkits 1.9.2Cc1c2c(cccc2OC3CCNCC3)oc1c4nc(no4)Cc5ccccc5

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InChI

InChI 1.03InChI=1S/C23H23N3O3/c1-15-21-18(27-17-10-12-24-13-11-17)8-5-9-19(21)28-22(15)23-25-20(26-29-23)14-16-6-3-2-4-7-16/h2-9,17,24H,10-14H2,1H3

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InChIKey

InChI 1.03QVBWWXFSCCHYFK-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-{[2-(3-benzyl-1,2,4-oxadiazol-5-yl)-3-methyl-1-benzofuran-4-yl]oxy}piperidine
OpenEye OEToolkits 1.9.25-(3-methyl-4-piperidin-4-yloxy-1-benzofuran-2-yl)-3-(phenylmethyl)-1,2,4-oxadiazole

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PDB entries

Showing all 1 items

PDB-4b13:
Plasmodium vivax N-myristoyltransferase with a bound benzofuran inhibitor (compound 25)

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