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- ChemComp-W09: N-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoyl)-L-t... -

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Basic information

EntryDatabase: PDB chemical components / ID: W09
NameName: N-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoyl)-L-tryptophan

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Chemical information

Composition
Formula: C20H11F17N2O3 / Number of atoms: 53 / Formula weight: 650.286 / Formal charge: 0
Others

3wsp

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: W09 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3WSP
History
Create componentApr 8, 2014
Initial releaseNov 26, 2014
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 12.01FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)NC(C(=O)O)Cc2c1ccccc1nc2
CACTVS 3.385OC(=O)[CH](Cc1c[nH]c2ccccc12)NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
OpenEye OEToolkits 1.7.6c1ccc2c(c1)c(c[nH]2)CC(C(=O)O)NC(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F

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SMILES CANONICAL

CACTVS 3.385OC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
OpenEye OEToolkits 1.7.6c1ccc2c(c1)c(c[nH]2)C[C@@H](C(=O)O)NC(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F

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InChI

InChI 1.03InChI=1S/C20H11F17N2O3/c21-13(22,12(42)39-10(11(40)41)5-7-6-38-9-4-2-1-3-8(7)9)14(23,24)15(25,26)16(27,28)17(29,30)18(31,32)19(33,34)20(35,36)37/h1-4,6,10,38H,5H2,(H,39,42)(H,40,41)/t10-/m0/s1

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InChIKey

InChI 1.03HXHWGNOIRHNHBC-JTQLQIEISA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoyl)-L-tryptophan
OpenEye OEToolkits 1.7.6(2S)-2-[2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecakis(fluoranyl)nonanoylamino]-3-(1H-indol-3-yl)propanoic acid

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PDB entries

Showing all 1 items

PDB-3wsp:
Crystal Structure of P450BM3 with N-perfluorononanoyl-L-tryptophan

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