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- ChemComp-H5X: 3-[[5-(cyclopenten-1-yl)-2-methoxycarbonyl-phenyl]sulfamoyl]benze... -

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Basic information

EntryDatabase: PDB chemical components / ID: H5X
NameName: 3-[[5-(cyclopenten-1-yl)-2-methoxycarbonyl-phenyl]sulfamoyl]benzenesulfonic acid

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Chemical information

Composition
Formula: C19H19NO7S2 / Number of atoms: 48 / Formula weight: 437.487 / Formal charge: 0
Others

7xb9

Type: non-polymer / PDB classification: HETAIN / Three letter code: H5X / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7XB9
History
Create componentMay 20, 2022
Initial releaseSep 27, 2023
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 3.385COC(=O)c1ccc(cc1N[S](=O)(=O)c2cccc(c2)[S](O)(=O)=O)C3=CCCC3
OpenEye OEToolkits 2.0.7COC(=O)c1ccc(cc1NS(=O)(=O)c2cccc(c2)S(=O)(=O)O)C3=CCCC3

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SMILES CANONICAL

CACTVS 3.385COC(=O)c1ccc(cc1N[S](=O)(=O)c2cccc(c2)[S](O)(=O)=O)C3=CCCC3
OpenEye OEToolkits 2.0.7COC(=O)c1ccc(cc1NS(=O)(=O)c2cccc(c2)S(=O)(=O)O)C3=CCCC3

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InChI

InChI 1.03InChI=1S/C19H19NO7S2/c1-27-19(21)17-10-9-14(13-5-2-3-6-13)11-18(17)20-28(22,23)15-7-4-8-16(12-15)29(24,25)26/h4-5,7-12,20H,2-3,6H2,1H3,(H,24,25,26)

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InChIKey

InChI 1.03XFEVBBHNMZRLKU-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-7xb9:
Phosphoglycerate mutase 1 complexed with a covalent inhibitor

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