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- ChemComp-FG2: 5-methoxy-N-[(5-methylpyridin-2-yl)sulfonyl]-1H-indole-2-carboxamide -

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Basic information

EntryDatabase: PDB chemical components / ID: FG2
NameName: 5-methoxy-N-[(5-methylpyridin-2-yl)sulfonyl]-1H-indole-2-carboxamide

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Chemical information

Composition
Formula: C16H15N3O4S / Number of atoms: 39 / Formula weight: 345.373 / Formal charge: 0
Others

3iub

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: FG2 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3IUB
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=S(=O)(c1ncc(cc1)C)NC(=O)c3cc2cc(OC)ccc2n3
CACTVS 3.352COc1ccc2[nH]c(cc2c1)C(=O)N[S](=O)(=O)c3ccc(C)cn3
OpenEye OEToolkits 1.7.0Cc1ccc(nc1)S(=O)(=O)NC(=O)c2cc3cc(ccc3[nH]2)OC

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SMILES CANONICAL

CACTVS 3.352COc1ccc2[nH]c(cc2c1)C(=O)N[S](=O)(=O)c3ccc(C)cn3
OpenEye OEToolkits 1.7.0Cc1ccc(nc1)S(=O)(=O)NC(=O)c2cc3cc(ccc3[nH]2)OC

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InChI

InChI 1.03InChI=1S/C16H15N3O4S/c1-10-3-6-15(17-9-10)24(21,22)19-16(20)14-8-11-7-12(23-2)4-5-13(11)18-14/h3-9,18H,1-2H3,(H,19,20)

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InChIKey

InChI 1.03ZKUFSBNJBIOKLO-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 11.025-methoxy-N-[(5-methylpyridin-2-yl)sulfonyl]-1H-indole-2-carboxamide
OpenEye OEToolkits 1.6.15-methoxy-N-(5-methylpyridin-2-yl)sulfonyl-1H-indole-2-carboxamide

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PDB entries

Showing all 1 items

PDB-3iub:
Crystal structure of pantothenate synthetase from Mycobacterium tuberculosis in complex with 5-Methoxy-N-(5-methylpyridin-2-ylsulfonyl)-1H-indole-2-carboxamide

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