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- ChemComp-TKR: [1-[2-oxidanylidene-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl]-1,2... -

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Basic information

EntryDatabase: PDB chemical components / ID: TKR
NameName: [1-[2-oxidanylidene-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl]-1,2,3-triazolidin-4-yl]methyl hydrogen carbonate

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Chemical information

Composition
Formula: C14H21N5O6S / Number of atoms: 47 / Formula weight: 387.411 / Formal charge: 0
Others

7oyo

Type: non-polymer / PDB classification: HETAIN / Three letter code: TKR / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7OYO
History
Create componentJan 10, 2023
Initial releaseJan 18, 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)c1ccc(CCNC(=O)CN2CC(COC(O)=O)NN2)cc1
OpenEye OEToolkits 2.0.7c1cc(ccc1CCNC(=O)CN2CC(NN2)COC(=O)O)S(=O)(=O)N

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SMILES CANONICAL

CACTVS 3.385N[S](=O)(=O)c1ccc(CCNC(=O)CN2CC(COC(O)=O)NN2)cc1
OpenEye OEToolkits 2.0.7c1cc(ccc1CCNC(=O)CN2CC(NN2)COC(=O)O)S(=O)(=O)N

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InChI

InChI 1.06InChI=1S/C14H21N5O6S/c15-26(23,24)12-3-1-10(2-4-12)5-6-16-13(20)8-19-7-11(17-18-19)9-25-14(21)22/h1-4,11,17-18H,5-9H2,(H,16,20)(H,21,22)(H2,15,23,24)

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InChIKey

InChI 1.06UIIITLOQDCCDMB-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-7oyo:
Carbonic anhydrase II in complex with Hit4 (MH70)

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