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- ChemComp-F3W: (~{E})-3-[3-(3-cyclohexyl-3,5,8,10-tetrazatricyclo[7.3.0.0^{2,6}]... -

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Basic information

EntryDatabase: PDB chemical components / ID: F3W
NameName: (~{E})-3-[3-(3-cyclohexyl-3,5,8,10-tetrazatricyclo[7.3.0.0^{2,6}]dodeca-1(9),2(6),4,7,11-pentaen-4-yl)phenyl]prop-2-enenitrile

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Chemical information

Composition
Formula: C23H21N5 / Number of atoms: 49 / Formula weight: 367.446 / Formal charge: 0
Others

6gl9

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: F3W / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6GL9
History
Create componentMay 24, 2018
Initial releaseJun 27, 2018
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / 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 3.385N#CC=Cc1cccc(c1)c2nc3cnc4[nH]ccc4c3n2C5CCCCC5
OpenEye OEToolkits 2.0.6c1cc(cc(c1)c2nc3cnc4c(c3n2C5CCCCC5)cc[nH]4)C=CC#N

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SMILES CANONICAL

CACTVS 3.385N#C\C=C\c1cccc(c1)c2nc3cnc4[nH]ccc4c3n2C5CCCCC5
OpenEye OEToolkits 2.0.6c1cc(cc(c1)c2nc3cnc4c(c3n2C5CCCCC5)cc[nH]4)/C=C/C#N

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InChI

InChI 1.03InChI=1S/C23H21N5/c24-12-5-7-16-6-4-8-17(14-16)23-27-20-15-26-22-19(11-13-25-22)21(20)28(23)18-9-2-1-3-10-18/h4-8,11,13-15,18H,1-3,9-10H2,(H,25,26)/b7-5+

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InChIKey

InChI 1.03JIDRJSPIWPPOBL-FNORWQNLSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.6(~{E})-3-[3-(3-cyclohexyl-3,5,8,10-tetrazatricyclo[7.3.0.0^{2,6}]dodeca-1(9),2(6),4,7,11-pentaen-4-yl)phenyl]prop-2-enenitrile

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PDB entries

Showing all 1 items

PDB-6gl9:
Crystal structure of JAK3 in complex with Compound 10 (FM475)

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