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- ChemComp-IWE: Azosemide -

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Basic information

EntryDatabase: PDB chemical components / ID: IWE
NameName: Azosemide
Synonyms: 2-chloranyl-5-(1~{H}-1,2,3,4-tetrazol-5-yl)-4-(thiophen-2-ylmethylamino)benzenesulfonamide

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Chemical information

Composition
Formula: C12H11ClN6O2S2 / Number of atoms: 34 / Formula weight: 370.838 / Formal charge: 0
Others

7zl5

Type: non-polymer / PDB classification: HETAIN / Three letter code: IWE / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7ZL5
History
Create componentApr 14, 2022
Modify descriptorAug 22, 2022
Initial releaseApr 26, 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 3.385N[S](=O)(=O)c1cc(c(NCc2sccc2)cc1Cl)c3[nH]nnn3
OpenEye OEToolkits 2.0.7c1cc(sc1)CNc2cc(c(cc2c3[nH]nnn3)S(=O)(=O)N)Cl

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SMILES CANONICAL

CACTVS 3.385N[S](=O)(=O)c1cc(c(NCc2sccc2)cc1Cl)c3[nH]nnn3
OpenEye OEToolkits 2.0.7c1cc(sc1)CNc2cc(c(cc2c3[nH]nnn3)S(=O)(=O)N)Cl

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InChI

InChI 1.06InChI=1S/C12H11ClN6O2S2/c13-9-5-10(15-6-7-2-1-3-22-7)8(12-16-18-19-17-12)4-11(9)23(14,20)21/h1-5,15H,6H2,(H2,14,20,21)(H,16,17,18,19)

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InChIKey

InChI 1.06HMEDEBAJARCKCT-UHFFFAOYSA-N

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PDB entries

Showing all 2 items

PDB-7zl5:
Azosemide in complex with Carbonic Anhydrase I

PDB-7zl6:
Azosemide in complex with human Carbonic anhydrase II (hCA II)

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