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- ChemComp-2DU: {2-[(benzylsulfonyl)carbamoyl]-5-methoxy-1H-indol-1-yl}acetic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: 2DU
NameName: {2-[(benzylsulfonyl)carbamoyl]-5-methoxy-1H-indol-1-yl}acetic acid

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Chemical information

Composition
Formula: C19H18N2O6S / Number of atoms: 46 / Formula weight: 402.421 / Formal charge: 0
Others

4muj

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 2DU / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4MUJ
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 12.01O=S(=O)(NC(=O)c2cc1cc(OC)ccc1n2CC(=O)O)Cc3ccccc3
CACTVS 3.385COc1ccc2n(CC(O)=O)c(cc2c1)C(=O)N[S](=O)(=O)Cc3ccccc3
OpenEye OEToolkits 1.7.6COc1ccc2c(c1)cc(n2CC(=O)O)C(=O)NS(=O)(=O)Cc3ccccc3

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SMILES CANONICAL

CACTVS 3.385COc1ccc2n(CC(O)=O)c(cc2c1)C(=O)N[S](=O)(=O)Cc3ccccc3
OpenEye OEToolkits 1.7.6COc1ccc2c(c1)cc(n2CC(=O)O)C(=O)NS(=O)(=O)Cc3ccccc3

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InChI

InChI 1.03InChI=1S/C19H18N2O6S/c1-27-15-7-8-16-14(9-15)10-17(21(16)11-18(22)23)19(24)20-28(25,26)12-13-5-3-2-4-6-13/h2-10H,11-12H2,1H3,(H,20,24)(H,22,23)

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InChIKey

InChI 1.03YVDIPFZVZYBIQS-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01{2-[(benzylsulfonyl)carbamoyl]-5-methoxy-1H-indol-1-yl}acetic acid
OpenEye OEToolkits 1.7.62-[5-methoxy-2-[(phenylmethyl)sulfonylcarbamoyl]indol-1-yl]ethanoic acid

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PDB entries

Showing all 1 items

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

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