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- ChemComp-FG5: (2-{[(1-benzofuran-2-ylsulfonyl)amino]methyl}-5-methoxy-1H-indol-... -

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Basic information

EntryDatabase: PDB chemical components / ID: FG5
NameName: (2-{[(1-benzofuran-2-ylsulfonyl)amino]methyl}-5-methoxy-1H-indol-1-yl)acetic acid

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Chemical information

Composition
Formula: C20H18N2O6S / Number of atoms: 47 / Formula weight: 414.432 / Formal charge: 0
Others

3ivg

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: FG5 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3IVG
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)cc4cc1CNS(=O)(=O)c3oc2ccccc2c3
CACTVS 3.352COc1ccc2n(CC(O)=O)c(CN[S](=O)(=O)c3oc4ccccc4c3)cc2c1
OpenEye OEToolkits 1.7.0COc1ccc2c(c1)cc(n2CC(=O)O)CNS(=O)(=O)c3cc4ccccc4o3

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SMILES CANONICAL

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

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InChI

InChI 1.03InChI=1S/C20H18N2O6S/c1-27-16-6-7-17-14(9-16)8-15(22(17)12-19(23)24)11-21-29(25,26)20-10-13-4-2-3-5-18(13)28-20/h2-10,21H,11-12H2,1H3,(H,23,24)

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InChIKey

InChI 1.03WZHKFPDZEVEAJG-UHFFFAOYSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 1 items

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

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