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- ChemComp-7BP: 5-[2-[(4~{S})-4-~{tert}-butyl-2-oxidanylidene-pyrrolidin-1-yl]eth... -

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Basic information

EntryDatabase: PDB chemical components / ID: 7BP
NameName: 5-[2-[(4~{S})-4-~{tert}-butyl-2-oxidanylidene-pyrrolidin-1-yl]ethoxy]-2-fluoranyl-benzenecarbonitrile

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Chemical information

Composition
Formula: C17H21FN2O2 / Number of atoms: 43 / Formula weight: 304.359 / Formal charge: 0
Others

5lz8

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 7BP / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5LZ8
History
Create componentSep 29, 2016
Initial releaseDec 21, 2016
External linksUniChem / ChemSpider / 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 3.385CC(C)(C)[CH]1CN(CCOc2ccc(F)c(c2)C#N)C(=O)C1
OpenEye OEToolkits 2.0.6CC(C)(C)C1CC(=O)N(C1)CCOc2ccc(c(c2)C#N)F

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SMILES CANONICAL

CACTVS 3.385CC(C)(C)[C@H]1CN(CCOc2ccc(F)c(c2)C#N)C(=O)C1
OpenEye OEToolkits 2.0.6CC(C)(C)[C@@H]1CC(=O)N(C1)CCOc2ccc(c(c2)C#N)F

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InChI

InChI 1.03InChI=1S/C17H21FN2O2/c1-17(2,3)13-9-16(21)20(11-13)6-7-22-14-4-5-15(18)12(8-14)10-19/h4-5,8,13H,6-7,9,11H2,1-3H3/t13-/m1/s1

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InChIKey

InChI 1.03ZXBQUZQFTWNQON-CYBMUJFWSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.65-[2-[(4~{S})-4-~{tert}-butyl-2-oxidanylidene-pyrrolidin-1-yl]ethoxy]-2-fluoranyl-benzenecarbonitrile

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PDB entries

Showing all 1 items

PDB-5lz8:
Fragment-based inhibitors of Lipoprotein associated Phospholipase A2

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