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- ChemComp-OJ4: 4-[(2S)-2-hydroxy-3-{[(2R)-2-hydroxy-3-(4-sulfamoylphenoxy)propyl... -

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Basic information

EntryDatabase: PDB chemical components / ID: OJ4
NameName: 4-[(2S)-2-hydroxy-3-{[(2R)-2-hydroxy-3-(4-sulfamoylphenoxy)propyl]tellanyl}propoxy]benzene-1-sulfonamide

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Chemical information

Composition
Formula: C18H24N2O8S2Te / Number of atoms: 55 / Formula weight: 588.122 / Formal charge: 0
Others

6pgx

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: OJ4 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6PGX
History
Create componentJun 25, 2019
Initial releaseAug 21, 2019
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

ACDLabs 12.01c1cc(ccc1OCC(C[Te]CC(COc2ccc(cc2)S(N)(=O)=O)O)O)S(N)(=O)=O
CACTVS 3.385N[S](=O)(=O)c1ccc(OC[CH](O)C[Te]C[CH](O)COc2ccc(cc2)[S](N)(=O)=O)cc1
OpenEye OEToolkits 2.0.7c1cc(ccc1OCC(C[Te]CC(COc2ccc(cc2)S(=O)(=O)N)O)O)S(=O)(=O)N

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SMILES CANONICAL

CACTVS 3.385N[S](=O)(=O)c1ccc(OC[C@H](O)C[Te]C[C@H](O)COc2ccc(cc2)[S](N)(=O)=O)cc1
OpenEye OEToolkits 2.0.7c1cc(ccc1OC[C@H](C[Te]C[C@H](COc2ccc(cc2)S(=O)(=O)N)O)O)S(=O)(=O)N

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InChI

InChI 1.03InChI=1S/C18H24N2O8S2Te/c19-29(23,24)17-5-1-15(2-6-17)27-9-13(21)11-31-12-14(22)10-28-16-3-7-18(8-4-16)30(20,25)26/h1-8,13-14,21-22H,9-12H2,(H2,19,23,24)(H2,20,25,26)/t13-,14+

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InChIKey

InChI 1.03JUPGTZUCOQORPY-OKILXGFUSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-[(2S)-2-hydroxy-3-{[(2R)-2-hydroxy-3-(4-sulfamoylphenoxy)propyl]tellanyl}propoxy]benzene-1-sulfonamide
OpenEye OEToolkits 2.0.74-[(2~{S})-2-oxidanyl-3-[(2~{R})-2-oxidanyl-3-(4-sulfamoylphenoxy)propyl]tellanyl-propoxy]benzenesulfonamide

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PDB entries

Showing all 1 items

PDB-6pgx:
Synthesis of novel tellurides bearing benzensulfonamide moiety as carbonic anhydrase inhibitors with antitumor activity

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