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- ChemComp-9OB: ~{N}-[[5-[[(phenylmethyl)amino]methyl]-1~{H}-1,2,3-triazol-4-yl]m... -

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Basic information

EntryDatabase: PDB chemical components / ID: 9OB
NameName: ~{N}-[[5-[[(phenylmethyl)amino]methyl]-1~{H}-1,2,3-triazol-4-yl]methyl]benzenesulfonamide

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Chemical information

Composition
Formula: C17H19N5O2S / Number of atoms: 44 / Formula weight: 357.43 / Formal charge: 0
Others

6tmb

Type: non-polymer / PDB classification: HETAIN / Three letter code: 9OB / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6TMB
History
Create componentJun 15, 2017
Initial releaseSep 2, 2020
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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385O=[S](=O)(NCc1nn[nH]c1CNCc2ccccc2)c3ccccc3
OpenEye OEToolkits 2.0.7c1ccc(cc1)CNCc2c(nn[nH]2)CNS(=O)(=O)c3ccccc3

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SMILES CANONICAL

CACTVS 3.385O=[S](=O)(NCc1nn[nH]c1CNCc2ccccc2)c3ccccc3
OpenEye OEToolkits 2.0.7c1ccc(cc1)CNCc2c(nn[nH]2)CNS(=O)(=O)c3ccccc3

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InChI

InChI 1.03InChI=1S/C17H19N5O2S/c23-25(24,15-9-5-2-6-10-15)19-13-17-16(20-22-21-17)12-18-11-14-7-3-1-4-8-14/h1-10,18-19H,11-13H2,(H,20,21,22)

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InChIKey

InChI 1.03DXZUWXOTAHFHOI-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-6tmb:
VIM-2_1di-Triazole inhibitors with promising inhibitor effects against antibiotic resistance metallo-beta-lactamases

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