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- ChemComp-048: N-{2-fluoro-5-[(5-oxo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)... -

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Basic information

EntryDatabase: PDB chemical components / ID: 048
NameName: N-{2-fluoro-5-[(5-oxo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)amino]phenyl}benzamide

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Chemical information

Composition
Formula: C24H21FN2O2 / Number of atoms: 50 / Formula weight: 388.434 / Formal charge: 0
Others

3uvp

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 48 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3UVP
History
Create componentDec 14, 2011
Initial releaseNov 2, 2012
External linksUniChem / ChemSpider / 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 12.01Fc2ccc(cc2NC(=O)c1ccccc1)Nc4cc3c(C(=O)CCCC3)cc4
CACTVS 3.370Fc1ccc(Nc2ccc3C(=O)CCCCc3c2)cc1NC(=O)c4ccccc4
OpenEye OEToolkits 1.7.6c1ccc(cc1)C(=O)Nc2cc(ccc2F)Nc3ccc4c(c3)CCCCC4=O

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SMILES CANONICAL

CACTVS 3.370Fc1ccc(Nc2ccc3C(=O)CCCCc3c2)cc1NC(=O)c4ccccc4
OpenEye OEToolkits 1.7.6c1ccc(cc1)C(=O)Nc2cc(ccc2F)Nc3ccc4c(c3)CCCCC4=O

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InChI

InChI 1.03InChI=1S/C24H21FN2O2/c25-21-13-11-19(15-22(21)27-24(29)16-6-2-1-3-7-16)26-18-10-12-20-17(14-18)8-4-5-9-23(20)28/h1-3,6-7,10-15,26H,4-5,8-9H2,(H,27,29)

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InChIKey

InChI 1.03ATBLOTYVKHVLPU-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-{2-fluoro-5-[(5-oxo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)amino]phenyl}benzamide
OpenEye OEToolkits 1.7.6N-[2-fluoranyl-5-[(5-oxidanylidene-6,7,8,9-tetrahydrobenzo[7]annulen-2-yl)amino]phenyl]benzamide

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PDB entries

Showing all 1 items

PDB-3uvp:
Human p38 MAP Kinase in Complex with a Benzamide Substituted Benzosuberone

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