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- ChemComp-2DV: [5-methoxy-2-({[4-(trifluoromethyl)benzyl]sulfonyl}carbamoyl)-1H-... -

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Basic information

EntryDatabase: PDB chemical components / ID: 2DV
NameName: [5-methoxy-2-({[4-(trifluoromethyl)benzyl]sulfonyl}carbamoyl)-1H-indol-1-yl]acetic acid

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Chemical information

Composition
Formula: C20H17F3N2O6S / Number of atoms: 49 / Formula weight: 470.419 / Formal charge: 0
Others

4muk

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 2DV / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4MUK
History
Create componentSep 25, 2013
Initial releaseAug 27, 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)c1ccc(cc1)CS(=O)(=O)NC(=O)c3cc2cc(OC)ccc2n3CC(=O)O
CACTVS 3.385COc1ccc2n(CC(O)=O)c(cc2c1)C(=O)N[S](=O)(=O)Cc3ccc(cc3)C(F)(F)F
OpenEye OEToolkits 1.7.6COc1ccc2c(c1)cc(n2CC(=O)O)C(=O)NS(=O)(=O)Cc3ccc(cc3)C(F)(F)F

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SMILES CANONICAL

CACTVS 3.385COc1ccc2n(CC(O)=O)c(cc2c1)C(=O)N[S](=O)(=O)Cc3ccc(cc3)C(F)(F)F
OpenEye OEToolkits 1.7.6COc1ccc2c(c1)cc(n2CC(=O)O)C(=O)NS(=O)(=O)Cc3ccc(cc3)C(F)(F)F

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InChI

InChI 1.03InChI=1S/C20H17F3N2O6S/c1-31-15-6-7-16-13(8-15)9-17(25(16)10-18(26)27)19(28)24-32(29,30)11-12-2-4-14(5-3-12)20(21,22)23/h2-9H,10-11H2,1H3,(H,24,28)(H,26,27)

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InChIKey

InChI 1.03BCONJIVPNWPJDO-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01[5-methoxy-2-({[4-(trifluoromethyl)benzyl]sulfonyl}carbamoyl)-1H-indol-1-yl]acetic acid
OpenEye OEToolkits 1.7.62-[5-methoxy-2-[[4-(trifluoromethyl)phenyl]methylsulfonylcarbamoyl]indol-1-yl]ethanoic acid

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PDB entries

Showing all 1 items

PDB-4muk:
Crystal structure of pantothenate synthetase in complex with 2-(5-methoxy-2-(4-(trifluoromethyl)benzylsulfonylcarbamoyl)-1H-indol-1-yl)acetic acid

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