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- ChemComp-LWS: 7-fluoranyl-3,3-dimethyl-5-(1-methylpyrrol-2-yl)-1H-indol-2-one -

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Basic information

EntryDatabase: PDB chemical components / ID: LWS
NameName: 7-fluoranyl-3,3-dimethyl-5-(1-methylpyrrol-2-yl)-1H-indol-2-one

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Chemical information

Composition
Formula: C15H15FN2O / Number of atoms: 34 / Formula weight: 258.291 / Formal charge: 0
Others

5am0

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: LWS / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5AM0
History
Create componentMar 9, 2015
Initial releaseMay 13, 2015
External linksUniChem / ChemSpider / BindingDB / 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 3.385Cn1cccc1c2cc(F)c3NC(=O)C(C)(C)c3c2
OpenEye OEToolkits 1.7.6CC1(c2cc(cc(c2NC1=O)F)c3cccn3C)C

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SMILES CANONICAL

CACTVS 3.385Cn1cccc1c2cc(F)c3NC(=O)C(C)(C)c3c2
OpenEye OEToolkits 1.7.6CC1(c2cc(cc(c2NC1=O)F)c3cccn3C)C

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InChI

InChI 1.03InChI=1S/C15H15FN2O/c1-15(2)10-7-9(12-5-4-6-18(12)3)8-11(16)13(10)17-14(15)19/h4-8H,1-3H3,(H,17,19)

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InChIKey

InChI 1.03HNCQSUFMNDUIEX-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 1.7.67-fluoranyl-3,3-dimethyl-5-(1-methylpyrrol-2-yl)-1H-indol-2-one

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PDB entries

Showing all 1 items

PDB-5am0:
ligand complex structure of soluble epoxide hydrolase

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