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- ChemComp-2DQ: (5-methoxy-2-{[(4-methoxyphenyl)sulfonyl]carbamoyl}-1H-indol-1-yl... -

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Basic information

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

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Chemical information

Composition
Formula: C19H18N2O7S / Number of atoms: 47 / Formula weight: 418.42 / Formal charge: 0
Others

4mui

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 2DQ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4MUI
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)(c1ccc(OC)cc1)NC(=O)c3cc2cc(OC)ccc2n3CC(=O)O
CACTVS 3.385COc1ccc(cc1)[S](=O)(=O)NC(=O)c2cc3cc(OC)ccc3n2CC(O)=O
OpenEye OEToolkits 1.7.6COc1ccc(cc1)S(=O)(=O)NC(=O)c2cc3cc(ccc3n2CC(=O)O)OC

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SMILES CANONICAL

CACTVS 3.385COc1ccc(cc1)[S](=O)(=O)NC(=O)c2cc3cc(OC)ccc3n2CC(O)=O
OpenEye OEToolkits 1.7.6COc1ccc(cc1)S(=O)(=O)NC(=O)c2cc3cc(ccc3n2CC(=O)O)OC

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InChI

InChI 1.03InChI=1S/C19H18N2O7S/c1-27-13-3-6-15(7-4-13)29(25,26)20-19(24)17-10-12-9-14(28-2)5-8-16(12)21(17)11-18(22)23/h3-10H,11H2,1-2H3,(H,20,24)(H,22,23)

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InChIKey

InChI 1.03RSBKMGDPRRZEJA-UHFFFAOYSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 1 items

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

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