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- ChemComp-2DK: {5-methoxy-2-[(morpholin-4-ylsulfonyl)carbamoyl]-1H-indol-1-yl}ac... -

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Basic information

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

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Chemical information

Composition
Formula: C16H19N3O7S / Number of atoms: 46 / Formula weight: 397.403 / Formal charge: 0
Others

4mug

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 2DK / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4MUG
History
Create componentSep 25, 2013
Initial releaseAug 27, 2014
External linksUniChem / ChemSpider / Brenda / PubChem / ZINC / 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)(N1CCOCC1)NC(=O)c3cc2cc(OC)ccc2n3CC(=O)O
CACTVS 3.385COc1ccc2n(CC(O)=O)c(cc2c1)C(=O)N[S](=O)(=O)N3CCOCC3
OpenEye OEToolkits 1.7.6COc1ccc2c(c1)cc(n2CC(=O)O)C(=O)NS(=O)(=O)N3CCOCC3

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SMILES CANONICAL

CACTVS 3.385COc1ccc2n(CC(O)=O)c(cc2c1)C(=O)N[S](=O)(=O)N3CCOCC3
OpenEye OEToolkits 1.7.6COc1ccc2c(c1)cc(n2CC(=O)O)C(=O)NS(=O)(=O)N3CCOCC3

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InChI

InChI 1.03InChI=1S/C16H19N3O7S/c1-25-12-2-3-13-11(8-12)9-14(19(13)10-15(20)21)16(22)17-27(23,24)18-4-6-26-7-5-18/h2-3,8-9H,4-7,10H2,1H3,(H,17,22)(H,20,21)

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InChIKey

InChI 1.03BNCOTZAAIISTRX-UHFFFAOYSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 1 items

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

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