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- ChemComp-9NW: 2,5-bis(chloranyl)-~{N}-[[5-[(cyclohexylamino)methyl]-2~{H}-1,2,3... -

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Basic information

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

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Chemical information

Composition
Formula: C16H21Cl2N5O2S / Number of atoms: 47 / Formula weight: 418.341 / Formal charge: 0
Others

5o8j
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 9NW / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5O8J
History
Create componentJun 13, 2017
Initial releaseJul 22, 2020
External linksUniChem / ChemSpider / PubChem / PubChem_TPharma / 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 3.385Clc1ccc(Cl)c(c1)[S](=O)(=O)NCc2n[nH]nc2CNC3CCCCC3
OpenEye OEToolkits 2.0.6c1cc(c(cc1Cl)S(=O)(=O)NCc2c(n[nH]n2)CNC3CCCCC3)Cl

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SMILES CANONICAL

CACTVS 3.385Clc1ccc(Cl)c(c1)[S](=O)(=O)NCc2n[nH]nc2CNC3CCCCC3
OpenEye OEToolkits 2.0.6c1cc(c(cc1Cl)S(=O)(=O)NCc2c(n[nH]n2)CNC3CCCCC3)Cl

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InChI

InChI 1.03InChI=1S/C16H21Cl2N5O2S/c17-11-6-7-13(18)16(8-11)26(24,25)20-10-15-14(21-23-22-15)9-19-12-4-2-1-3-5-12/h6-8,12,19-20H,1-5,9-10H2,(H,21,22,23)

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InChIKey

InChI 1.03PCXZDLJIMDEVAZ-UHFFFAOYSA-N

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PDB entries

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PDB-6tm9:
VIM-2_1cc-. Triazole inhibitors with promising inhibitor effects against antibiotic resistance metallo-beta-lactamases

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