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- ChemComp-P99: 2-[2,6-difluoro-4-({2-[(phenylsulfonyl)amino]ethyl}sulfanyl)pheno... -

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Basic information

EntryDatabase: PDB chemical components / ID: P99
NameName: 2-[2,6-difluoro-4-({2-[(phenylsulfonyl)amino]ethyl}sulfanyl)phenoxy]acetamide
Synonyms: 2-[4-[2-(benzenesulfonamido)ethylsulfanyl]-2,6-difluorophenoxy]acetamide

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Chemical information

Composition
Formula: C16H16F2N2O4S2 / Number of atoms: 42 / Formula weight: 402.436 / Formal charge: 0
Others

3m3f

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: P99 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3M3F
History
Create componentMar 15, 2010
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / Brenda / ChEMBL / ChemicalBook / CompTox / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / 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 12.01O=S(=O)(c1ccccc1)NCCSc2cc(F)c(OCC(=O)N)c(F)c2
CACTVS 3.370NC(=O)COc1c(F)cc(SCCN[S](=O)(=O)c2ccccc2)cc1F
OpenEye OEToolkits 1.7.0c1ccc(cc1)S(=O)(=O)NCCSc2cc(c(c(c2)F)OCC(=O)N)F

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SMILES CANONICAL

CACTVS 3.370NC(=O)COc1c(F)cc(SCCN[S](=O)(=O)c2ccccc2)cc1F
OpenEye OEToolkits 1.7.0c1ccc(cc1)S(=O)(=O)NCCSc2cc(c(c(c2)F)OCC(=O)N)F

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InChI

InChI 1.03InChI=1S/C16H16F2N2O4S2/c17-13-8-11(9-14(18)16(13)24-10-15(19)21)25-7-6-20-26(22,23)12-4-2-1-3-5-12/h1-5,8-9,20H,6-7,10H2,(H2,19,21)

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InChIKey

InChI 1.03GTACSIONMHMRPD-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-[2,6-difluoro-4-({2-[(phenylsulfonyl)amino]ethyl}sulfanyl)phenoxy]acetamide
OpenEye OEToolkits 1.7.02-[2,6-difluoro-4-[2-(phenylsulfonylamino)ethylsulfanyl]phenoxy]ethanamide

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PDB entries

Showing all 2 items

PDB-3m3f:
PEPA bound to the ligand binding domain of GluA3 (flop form)

PDB-3m3l:
PEPA bound to the ligand binding domain of GluA2 (flop form)

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