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- ChemComp-0H1: 5-ethyl-7-nitro-3-[3-oxidanylidene-3-(thiophen-2-ylsulfonylamino)... -

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Basic information

EntryDatabase: PDB chemical components / ID: 0H1
NameName: 5-ethyl-7-nitro-3-[3-oxidanylidene-3-(thiophen-2-ylsulfonylamino)propyl]-1H-indole-2-carboxylic acid

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Chemical information

Composition
Formula: C18H17N3O7S2 / Number of atoms: 47 / Formula weight: 451.473 / Formal charge: 0
Others

7ezr

Type: non-polymer / PDB classification: HETAIN / Three letter code: 0H1 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7EZR
History
Create componentJun 9, 2021
Initial releaseJun 1, 2022
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

CACTVS 3.385CCc1cc2c(CCC(=O)N[S](=O)(=O)c3sccc3)c([nH]c2c(c1)[N+]([O-])=O)C(O)=O
OpenEye OEToolkits 2.0.7CCc1cc2c(c([nH]c2c(c1)[N+](=O)[O-])C(=O)O)CCC(=O)NS(=O)(=O)c3cccs3

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SMILES CANONICAL

CACTVS 3.385CCc1cc2c(CCC(=O)N[S](=O)(=O)c3sccc3)c([nH]c2c(c1)[N+]([O-])=O)C(O)=O
OpenEye OEToolkits 2.0.7CCc1cc2c(c([nH]c2c(c1)[N+](=O)[O-])C(=O)O)CCC(=O)NS(=O)(=O)c3cccs3

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InChI

InChI 1.03InChI=1S/C18H17N3O7S2/c1-2-10-8-12-11(17(18(23)24)19-16(12)13(9-10)21(25)26)5-6-14(22)20-30(27,28)15-4-3-7-29-15/h3-4,7-9,19H,2,5-6H2,1H3,(H,20,22)(H,23,24)

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InChIKey

InChI 1.03WVTLJZSEUIFTKG-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-7ezr:
Indole-2-carboxylic acid derivatives as allosteric inhibitors of fructose-1,6-bisphosphatase

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