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- ChemComp-DF3: N-[2-(3-{[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]su... -

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Basic information

EntryDatabase: PDB chemical components / ID: DF3
NameName: N-[2-(3-{[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanyl}-1H-indol-1-yl)ethyl]-3-(trifluoromethyl)benzamide

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Chemical information

Composition
Formula: C28H24F3N3O4S / Number of atoms: 63 / Formula weight: 555.568 / Formal charge: 0
Others

3iw5

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: DF3 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3IW5
History
Create componentSep 4, 2009
Modify aromatic flagJun 4, 2011
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 11.02FC(F)(F)c1cccc(c1)C(=O)NCCn5c2ccccc2c(SCC(=O)Nc3ccc4OCCOc4c3)c5
CACTVS 3.352FC(F)(F)c1cccc(c1)C(=O)NCCn2cc(SCC(=O)Nc3ccc4OCCOc4c3)c5ccccc25
OpenEye OEToolkits 1.7.0c1ccc2c(c1)c(cn2CCNC(=O)c3cccc(c3)C(F)(F)F)SCC(=O)Nc4ccc5c(c4)OCCO5

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SMILES CANONICAL

CACTVS 3.352FC(F)(F)c1cccc(c1)C(=O)NCCn2cc(SCC(=O)Nc3ccc4OCCOc4c3)c5ccccc25
OpenEye OEToolkits 1.7.0c1ccc2c(c1)c(cn2CCNC(=O)c3cccc(c3)C(F)(F)F)SCC(=O)Nc4ccc5c(c4)OCCO5

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InChI

InChI 1.03InChI=1S/C28H24F3N3O4S/c29-28(30,31)19-5-3-4-18(14-19)27(36)32-10-11-34-16-25(21-6-1-2-7-22(21)34)39-17-26(35)33-20-8-9-23-24(15-20)38-13-12-37-23/h1-9,14-16H,10-13,17H2,(H,32,36)(H,33,35)

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InChIKey

InChI 1.03BNPQVUSGXCJYEF-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 11.02N-[2-(3-{[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanyl}-1H-indol-1-yl)ethyl]-3-(trifluoromethyl)benzamide
OpenEye OEToolkits 1.6.1N-[2-[3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxo-ethyl]sulfanylindol-1-yl]ethyl]-3-(trifluoromethyl)benzamide

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PDB entries

Showing all 1 items

PDB-3iw5:
Human p38 MAP Kinase in Complex with an Indole Derivative

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