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- ChemComp-K89: 4-fluoranyl-3-(4-oxidanylpiperidin-1-yl)sulfonyl-~{N}-[3,4,5-tris... -

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Basic information

EntryDatabase: PDB chemical components / ID: K89
NameName: 4-fluoranyl-3-(4-oxidanylpiperidin-1-yl)sulfonyl-~{N}-[3,4,5-tris(fluoranyl)phenyl]benzamide

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Chemical information

Composition
Formula: C18H16F4N2O4S / Number of atoms: 45 / Formula weight: 432.389 / Formal charge: 0
Others

5t2p

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: K89 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5T2P
History
Create componentSep 6, 2016
Initial releaseFeb 22, 2017
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 3.385OC1CCN(CC1)[S](=O)(=O)c2cc(ccc2F)C(=O)Nc3cc(F)c(F)c(F)c3
OpenEye OEToolkits 2.0.5c1cc(c(cc1C(=O)Nc2cc(c(c(c2)F)F)F)S(=O)(=O)N3CCC(CC3)O)F

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SMILES CANONICAL

CACTVS 3.385OC1CCN(CC1)[S](=O)(=O)c2cc(ccc2F)C(=O)Nc3cc(F)c(F)c(F)c3
OpenEye OEToolkits 2.0.5c1cc(c(cc1C(=O)Nc2cc(c(c(c2)F)F)F)S(=O)(=O)N3CCC(CC3)O)F

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InChI

InChI 1.03InChI=1S/C18H16F4N2O4S/c19-13-2-1-10(18(26)23-11-8-14(20)17(22)15(21)9-11)7-16(13)29(27,28)24-5-3-12(25)4-6-24/h1-2,7-9,12,25H,3-6H2,(H,23,26)

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InChIKey

InChI 1.03KKMFSVNFPUPGCA-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.54-fluoranyl-3-(4-oxidanylpiperidin-1-yl)sulfonyl-~{N}-[3,4,5-tris(fluoranyl)phenyl]benzamide

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PDB entries

Showing all 1 items

PDB-5t2p:
Hepatitis B virus core protein Y132A mutant in complex with sulfamoylbenzamide (SBA_R01)

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