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- ChemComp-SY4: ~{N}-[5-azanyl-2,4-bis(fluoranyl)phenyl]propane-1-sulfonamide -

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Basic information

EntryDatabase: PDB chemical components / ID: SY4
NameName: ~{N}-[5-azanyl-2,4-bis(fluoranyl)phenyl]propane-1-sulfonamide

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Chemical information

Composition
Formula: C9H12F2N2O2S / Number of atoms: 28 / Formula weight: 250.266 / Formal charge: 0
Others

5r0e

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: SY4 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5R0E
History
Create componentMar 13, 2020
Initial releaseJun 3, 2020
External linksUniChem / ChemSpider / ChEMBL / 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

CACTVS 3.385CCC[S](=O)(=O)Nc1cc(N)c(F)cc1F
OpenEye OEToolkits 2.0.6CCCS(=O)(=O)Nc1cc(c(cc1F)F)N

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SMILES CANONICAL

CACTVS 3.385CCC[S](=O)(=O)Nc1cc(N)c(F)cc1F
OpenEye OEToolkits 2.0.6CCCS(=O)(=O)Nc1cc(c(cc1F)F)N

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InChI

InChI 1.03InChI=1S/C9H12F2N2O2S/c1-2-3-16(14,15)13-9-5-8(12)6(10)4-7(9)11/h4-5,13H,2-3,12H2,1H3

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InChIKey

InChI 1.03KLZYLFPBFHWHBO-UHFFFAOYSA-N

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PDB entries

Showing all 4 items

PDB-5qya:
PanDDA analysis group deposition -- Aar2/RNaseH in complex with fragment F2X-Entry D02a

PDB-5r0e:
PanDDA analysis group deposition -- Aar2/RNaseH in complex with fragment F2X-Entry D02, DMSO-free

PDB-8cfb:
Crystal structure of S-adenosyl-L-homocysteine hydrolase from P. aeruginosa in complex with F2X-Entry library fragment D02

PDB-8ogw:
PanDDA analysis group deposition -- CdaA in complex with fragment F2X-Entry D02

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