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- ChemComp-7BR: 2-fluoranyl-5-[2-[(4~{S})-4-[4-methyl-1,1-bis(oxidanylidene)thian... -

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Basic information

EntryDatabase: PDB chemical components / ID: 7BR
NameName: 2-fluoranyl-5-[2-[(4~{S})-4-[4-methyl-1,1-bis(oxidanylidene)thian-4-yl]-2-oxidanylidene-pyrrolidin-1-yl]ethoxy]benzenecarbonitrile

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Chemical information

Composition
Formula: C19H23FN2O4S / Number of atoms: 50 / Formula weight: 394.46 / Formal charge: 0
Others

5lz9

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 7BR / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5LZ9
History
Create componentSep 29, 2016
Initial releaseDec 21, 2016
External linksUniChem / ChemSpider / BindingDB / ChEMBL / GtoPharmacology / 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

CACTVS 3.385CC1(CC[S](=O)(=O)CC1)[CH]2CN(CCOc3ccc(F)c(c3)C#N)C(=O)C2
OpenEye OEToolkits 2.0.6CC1(CCS(=O)(=O)CC1)C2CC(=O)N(C2)CCOc3ccc(c(c3)C#N)F

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SMILES CANONICAL

CACTVS 3.385CC1(CC[S](=O)(=O)CC1)[C@H]2CN(CCOc3ccc(F)c(c3)C#N)C(=O)C2
OpenEye OEToolkits 2.0.6CC1(CCS(=O)(=O)CC1)[C@@H]2CC(=O)N(C2)CCOc3ccc(c(c3)C#N)F

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InChI

InChI 1.03InChI=1S/C19H23FN2O4S/c1-19(4-8-27(24,25)9-5-19)15-11-18(23)22(13-15)6-7-26-16-2-3-17(20)14(10-16)12-21/h2-3,10,15H,4-9,11,13H2,1H3/t15-/m1/s1

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InChIKey

InChI 1.03SYEMWCXBADSSGE-OAHLLOKOSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.62-fluoranyl-5-[2-[(4~{S})-4-[4-methyl-1,1-bis(oxidanylidene)thian-4-yl]-2-oxidanylidene-pyrrolidin-1-yl]ethoxy]benzenecarbonitrile

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PDB entries

Showing all 1 items

PDB-5lz9:
Fragment-based inhibitors of Lipoprotein associated Phospholipase A2

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