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- ChemComp-FG6: {2-[(1-benzofuran-2-ylsulfonyl)carbamoyl]-5-methoxy-1H-indol-1-yl... -

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Basic information

EntryDatabase: PDB chemical components / ID: FG6
NameName: {2-[(1-benzofuran-2-ylsulfonyl)carbamoyl]-5-methoxy-1H-indol-1-yl}acetic acid

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Chemical information

Composition
Formula: C20H16N2O7S / Number of atoms: 46 / Formula weight: 428.415 / Formal charge: 0
Others

3ivx

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: FG6 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3IVX
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 11.02O=C(O)Cn1c4ccc(OC)cc4cc1C(=O)NS(=O)(=O)c3oc2ccccc2c3
CACTVS 3.352COc1ccc2n(CC(O)=O)c(cc2c1)C(=O)N[S](=O)(=O)c3oc4ccccc4c3
OpenEye OEToolkits 1.7.0COc1ccc2c(c1)cc(n2CC(=O)O)C(=O)NS(=O)(=O)c3cc4ccccc4o3

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SMILES CANONICAL

CACTVS 3.352COc1ccc2n(CC(O)=O)c(cc2c1)C(=O)N[S](=O)(=O)c3oc4ccccc4c3
OpenEye OEToolkits 1.7.0COc1ccc2c(c1)cc(n2CC(=O)O)C(=O)NS(=O)(=O)c3cc4ccccc4o3

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InChI

InChI 1.03InChI=1S/C20H16N2O7S/c1-28-14-6-7-15-13(8-14)9-16(22(15)11-18(23)24)20(25)21-30(26,27)19-10-12-4-2-3-5-17(12)29-19/h2-10H,11H2,1H3,(H,21,25)(H,23,24)

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InChIKey

InChI 1.03XOSVMFKSAWOSMH-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 11.02{2-[(1-benzofuran-2-ylsulfonyl)carbamoyl]-5-methoxy-1H-indol-1-yl}acetic acid
OpenEye OEToolkits 1.6.12-[2-(1-benzofuran-2-ylsulfonylcarbamoyl)-5-methoxy-indol-1-yl]ethanoic acid

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PDB entries

Showing all 1 items

PDB-3ivx:
Crystal structure of pantothenate synthetase in complex with 2-(2-(benzofuran-2-ylsulfonylcarbamoyl)-5-methoxy-1H-indol-1-yl)acetic acid

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