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- ChemComp-6N0: N-(5,5-dioxodibenzothiophen-2-yl)-4,4-difluoro-piperidine-1-carbo... -

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Basic information

EntryDatabase: PDB chemical components / ID: 6N0
NameName: N-(5,5-dioxodibenzothiophen-2-yl)-4,4-difluoro-piperidine-1-carboxamide

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Chemical information

Composition
Formula: C18H16F2N2O3S / Number of atoms: 42 / Formula weight: 378.393 / Formal charge: 0
Others

5ake

Type: non-polymer / PDB classification: HETAIN / Three letter code: 6N0 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5AKE
History
Create componentMar 3, 2015
Initial releaseMay 13, 2015
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

CACTVS 3.385FC1(F)CCN(CC1)C(=O)Nc2ccc3c(c2)c4ccccc4[S]3(=O)=O
OpenEye OEToolkits 1.7.6c1ccc2c(c1)-c3cc(ccc3S2(=O)=O)NC(=O)N4CCC(CC4)(F)F

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SMILES CANONICAL

CACTVS 3.385FC1(F)CCN(CC1)C(=O)Nc2ccc3c(c2)c4ccccc4[S]3(=O)=O
OpenEye OEToolkits 1.7.6c1ccc2c(c1)-c3cc(ccc3S2(=O)=O)NC(=O)N4CCC(CC4)(F)F

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InChI

InChI 1.03InChI=1S/C18H16F2N2O3S/c19-18(20)7-9-22(10-8-18)17(23)21-12-5-6-16-14(11-12)13-3-1-2-4-15(13)26(16,24)25/h1-6,11H,7-10H2,(H,21,23)

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InChIKey

InChI 1.03CHISZLOVTPVOGH-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 1.7.6N-[5,5-bis(oxidanylidene)dibenzothiophen-2-yl]-4,4-bis(fluoranyl)piperidine-1-carboxamide

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PDB entries

Showing all 2 items

PDB-5ake:
ligand complex structure of soluble epoxide hydrolase

PDB-8qvk:
Comparison of room-temperature and cryogenic structures of soluble Epoxide Hydrolase with ligands bound.

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