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- ChemComp-2DN: [2-({[5-(acetylamino)-1,3,4-thiadiazol-2-yl]sulfonyl}carbamoyl)-5... -

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Basic information

EntryDatabase: PDB chemical components / ID: 2DN
NameName: [2-({[5-(acetylamino)-1,3,4-thiadiazol-2-yl]sulfonyl}carbamoyl)-5-methoxy-1H-indol-1-yl]acetic acid

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Chemical information

Composition
Formula: C16H15N5O7S2 / Number of atoms: 45 / Formula weight: 453.45 / Formal charge: 0
Others

4muh

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 2DN / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4MUH
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)(c1nnc(s1)NC(=O)C)NC(=O)c3cc2cc(OC)ccc2n3CC(=O)O
CACTVS 3.385COc1ccc2n(CC(O)=O)c(cc2c1)C(=O)N[S](=O)(=O)c3sc(NC(C)=O)nn3
OpenEye OEToolkits 1.7.6CC(=O)Nc1nnc(s1)S(=O)(=O)NC(=O)c2cc3cc(ccc3n2CC(=O)O)OC

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SMILES CANONICAL

CACTVS 3.385COc1ccc2n(CC(O)=O)c(cc2c1)C(=O)N[S](=O)(=O)c3sc(NC(C)=O)nn3
OpenEye OEToolkits 1.7.6CC(=O)Nc1nnc(s1)S(=O)(=O)NC(=O)c2cc3cc(ccc3n2CC(=O)O)OC

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InChI

InChI 1.03InChI=1S/C16H15N5O7S2/c1-8(22)17-15-18-19-16(29-15)30(26,27)20-14(25)12-6-9-5-10(28-2)3-4-11(9)21(12)7-13(23)24/h3-6H,7H2,1-2H3,(H,20,25)(H,23,24)(H,17,18,22)

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InChIKey

InChI 1.03VIHSTBSIMXHLDH-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01[2-({[5-(acetylamino)-1,3,4-thiadiazol-2-yl]sulfonyl}carbamoyl)-5-methoxy-1H-indol-1-yl]acetic acid
OpenEye OEToolkits 1.7.62-[2-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfonylcarbamoyl]-5-methoxy-indol-1-yl]ethanoic acid

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PDB entries

Showing all 1 items

PDB-4muh:
Crystal structure of pantothenate synthetase in complex with 2-(2-(5-acetamido-1,3,4-thiadiazol-2-ylsulfonylcarbamoyl)-5-methoxy-1H-indol-1-yl)acetic acid

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