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- ChemComp-F1H: N-(1-benzylpiperidin-4-yl)-4-sulfanylbutanamide -

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Basic information

EntryDatabase: PDB chemical components / ID: F1H
NameName: N-(1-benzylpiperidin-4-yl)-4-sulfanylbutanamide / Synonyms: N-(1-benzyl-piperidin-4-yl)-4-mercapto-butyramide

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Chemical information

Composition
Formula: C16H24N2OS / Number of atoms: 44 / Formula weight: 292.44 / Formal charge: 0
Others

2zjh

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: F1H / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2ZJH
History
Create componentMar 10, 2008
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / DrugBank / Nikkaji / 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 10.04O=C(NC2CCN(Cc1ccccc1)CC2)CCCS
CACTVS 3.341SCCCC(=O)NC1CCN(CC1)Cc2ccccc2
OpenEye OEToolkits 1.5.0c1ccc(cc1)CN2CCC(CC2)NC(=O)CCCS

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SMILES CANONICAL

CACTVS 3.341SCCCC(=O)NC1CCN(CC1)Cc2ccccc2
OpenEye OEToolkits 1.5.0c1ccc(cc1)CN2CCC(CC2)NC(=O)CCCS

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InChI

InChI 1.03InChI=1S/C16H24N2OS/c19-16(7-4-12-20)17-15-8-10-18(11-9-15)13-14-5-2-1-3-6-14/h1-3,5-6,15,20H,4,7-13H2,(H,17,19)

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InChIKey

InChI 1.03XNIXPLIQGKQSIE-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.04N-(1-benzylpiperidin-4-yl)-4-sulfanylbutanamide
OpenEye OEToolkits 1.5.0N-[1-(phenylmethyl)piperidin-4-yl]-4-sulfanyl-butanamide

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PDB entries

Showing all 1 items

PDB-2zjh:
Crystal structure of the human BACE1 catalytic domain in complex with N-(1-benzyl-piperidin-4-yl)-4-mercapto-butyramide

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