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- ChemComp-NL5: 4-[2-(phenylsulfonyl)ethyl]-5-(propan-2-yloxymethyl)-1~{H}-1,2,3-... -

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Basic information

EntryDatabase: PDB chemical components / ID: NL5
NameName: 4-[2-(phenylsulfonyl)ethyl]-5-(propan-2-yloxymethyl)-1~{H}-1,2,3-triazole

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Chemical information

Composition
Formula: C14H19N3O3S / Number of atoms: 40 / Formula weight: 309.384 / Formal charge: 0
Others

6tmc

Type: non-polymer / PDB classification: HETAIN / Three letter code: NL5 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6TMC
History
Create componentDec 4, 2019
Initial releaseJul 22, 2020
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 3.385CC(C)OCc1[nH]nnc1CC[S](=O)(=O)c2ccccc2
OpenEye OEToolkits 2.0.7CC(C)OCc1c(nn[nH]1)CCS(=O)(=O)c2ccccc2

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SMILES CANONICAL

CACTVS 3.385CC(C)OCc1[nH]nnc1CC[S](=O)(=O)c2ccccc2
OpenEye OEToolkits 2.0.7CC(C)OCc1c(nn[nH]1)CCS(=O)(=O)c2ccccc2

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InChI

InChI 1.03InChI=1S/C14H19N3O3S/c1-11(2)20-10-14-13(15-17-16-14)8-9-21(18,19)12-6-4-3-5-7-12/h3-7,11H,8-10H2,1-2H3,(H,15,16,17)

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InChIKey

InChI 1.03QGLCFUDQEUYWSD-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-6tmc:
VIM-2_1dh-Triazole inhibitors with promising inhibitor effects against antibiotic resistance metallo-beta-lactamases

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