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- ChemComp-LI2: 3-FLUORO-5-MORPHOLIN-4-YL-N-[3-(2-PYRIDIN-4-YLETHYL)-1H-INDOL-5-Y... -

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Basic information

EntryDatabase: PDB chemical components / ID: LI2
NameName: 3-fluoro-5-morpholin-4-yl-N-[3-(2-pyridin-4-ylethyl)-1H-indol-5-yl]benzamide

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Chemical information

Composition
Formula: C26H25FN4O2 / Number of atoms: 58 / Formula weight: 444.501 / Formal charge: 0
Others

1wbs

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: LI2 / Model coordinates PDB-ID: 1WBS
History
Create componentNov 5, 2004
Modify descriptorJun 4, 2011
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 10.04O=C(Nc2cc1c(cnc1cc2)CCc3ccncc3)c4cc(cc(F)c4)N5CCOCC5
CACTVS 3.341Fc1cc(cc(c1)C(=O)Nc2ccc3[nH]cc(CCc4ccncc4)c3c2)N5CCOCC5
OpenEye OEToolkits 1.5.0c1cc2c(cc1NC(=O)c3cc(cc(c3)F)N4CCOCC4)c(c[nH]2)CCc5ccncc5

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SMILES CANONICAL

CACTVS 3.341Fc1cc(cc(c1)C(=O)Nc2ccc3[nH]cc(CCc4ccncc4)c3c2)N5CCOCC5
OpenEye OEToolkits 1.5.0c1cc2c(cc1NC(=O)c3cc(cc(c3)F)N4CCOCC4)c(c[nH]2)CCc5ccncc5

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InChI

InChI 1.03InChI=1S/C26H25FN4O2/c27-21-13-20(14-23(15-21)31-9-11-33-12-10-31)26(32)30-22-3-4-25-24(16-22)19(17-29-25)2-1-18-5-7-28-8-6-18/h3-8,13-17,29H,1-2,9-12H2,(H,30,32)

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InChIKey

InChI 1.03HIUFYIOMUILESI-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.043-fluoro-5-morpholin-4-yl-N-[3-(2-pyridin-4-ylethyl)-1H-indol-5-yl]benzamide
OpenEye OEToolkits 1.5.03-fluoro-5-morpholin-4-yl-N-[3-(2-pyridin-4-ylethyl)-1H-indol-5-yl]benzamide

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PDB-1wbs:
Identification of novel p38 alpha MAP Kinase inhibitors using fragment-based lead generation.

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