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- ChemComp-9O8: [5-(phenylsulfonylaminomethyl)-2~{H}-1,2,3-triazol-4-yl]methyl et... -

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Basic information

EntryDatabase: PDB chemical components / ID: 9O8
NameName: [5-(phenylsulfonylaminomethyl)-2~{H}-1,2,3-triazol-4-yl]methyl ethanoate

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Chemical information

Composition
Formula: C12H14N4O4S / Number of atoms: 35 / Formula weight: 310.329 / Formal charge: 0
Others

6tma

Type: non-polymer / PDB classification: HETAIN / Three letter code: 9O8 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6TMA
History
Create componentJun 15, 2017
Initial releaseSep 2, 2020
External linksUniChem / ChemSpider / PubChem / 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 3.385CC(=O)OCc1n[nH]nc1CN[S](=O)(=O)c2ccccc2
OpenEye OEToolkits 2.0.7CC(=O)OCc1c(n[nH]n1)CNS(=O)(=O)c2ccccc2

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SMILES CANONICAL

CACTVS 3.385CC(=O)OCc1n[nH]nc1CN[S](=O)(=O)c2ccccc2
OpenEye OEToolkits 2.0.7CC(=O)OCc1c(n[nH]n1)CNS(=O)(=O)c2ccccc2

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InChI

InChI 1.03InChI=1S/C12H14N4O4S/c1-9(17)20-8-12-11(14-16-15-12)7-13-21(18,19)10-5-3-2-4-6-10/h2-6,13H,7-8H2,1H3,(H,14,15,16)

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InChIKey

InChI 1.03GXBLONJHQVMAJA-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-6tma:
VIM-2_1dj- Triazole inhibitors with promising inhibitor effects against antibiotic resistance metallo-beta-lactamases

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