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- ChemComp-ZDK: 1-{[3-(diphenylmethyl)-1,2,4-oxadiazol-5-yl]methyl}-4-(methoxymet... -

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Basic information

EntryDatabase: PDB chemical components / ID: ZDK
NameName: 1-{[3-(diphenylmethyl)-1,2,4-oxadiazol-5-yl]methyl}-4-(methoxymethyl)piperidine

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Chemical information

Composition
Formula: C23H27N3O2 / Number of atoms: 55 / Formula weight: 377.479 / Formal charge: 0
Others

8gev

Type: non-polymer / PDB classification: HETAIN / Three letter code: ZDK / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8GEV
History
Create componentMar 8, 2023
Initial releaseOct 4, 2023
External linksUniChem / ChemSpider / PubChem / 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 12.01COCC1CCN(CC1)Cc1nc(no1)C(c1ccccc1)c1ccccc1
CACTVS 3.385COCC1CCN(CC1)Cc2onc(n2)C(c3ccccc3)c4ccccc4
OpenEye OEToolkits 2.0.7COCC1CCN(CC1)Cc2nc(no2)C(c3ccccc3)c4ccccc4

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SMILES CANONICAL

CACTVS 3.385COCC1CCN(CC1)Cc2onc(n2)C(c3ccccc3)c4ccccc4
OpenEye OEToolkits 2.0.7COCC1CCN(CC1)Cc2nc(no2)C(c3ccccc3)c4ccccc4

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InChI

InChI 1.06InChI=1S/C23H27N3O2/c1-27-17-18-12-14-26(15-13-18)16-21-24-23(25-28-21)22(19-8-4-2-5-9-19)20-10-6-3-7-11-20/h2-11,18,22H,12-17H2,1H3

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InChIKey

InChI 1.06XYPQCOBQQQTCFN-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.011-{[3-(diphenylmethyl)-1,2,4-oxadiazol-5-yl]methyl}-4-(methoxymethyl)piperidine
OpenEye OEToolkits 2.0.73-(diphenylmethyl)-5-[[4-(methoxymethyl)piperidin-1-yl]methyl]-1,2,4-oxadiazole

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PDB entries

Showing all 1 items

PDB-8gev:
Crystal structure of human cellular retinol binding protein 1 in complex with 1-{[3-(diphenylmethyl)-1,2,4-oxadiazol-5-yl]methyl}-4-(methoxymethyl)piperidine

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