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- ChemComp-WQW: 3-chloranyl-2,6-di(piperazin-4-ium-1-yl)quinoline -

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Basic information

EntryDatabase: PDB chemical components / ID: WQW
NameName: 3-chloranyl-2,6-di(piperazin-4-ium-1-yl)quinoline

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Chemical information

Composition
Formula: C17H24ClN5 / Number of atoms: 47 / Formula weight: 333.859 / Formal charge: 2
Others

8p1i

Type: non-polymer / PDB classification: HETAIN / Three letter code: WQW / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8P1I
History
Create componentMay 17, 2023
Modify formal chargeMay 18, 2023
Modify chargeMay 22, 2023
Initial releaseJan 17, 2024
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 3.385Clc1cc2cc(ccc2nc1N3CC[NH2+]CC3)N4CC[NH2+]CC4
OpenEye OEToolkits 2.0.7c1cc2c(cc1N3CC[NH2+]CC3)cc(c(n2)N4CC[NH2+]CC4)Cl

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SMILES CANONICAL

CACTVS 3.385Clc1cc2cc(ccc2nc1N3CC[NH2+]CC3)N4CC[NH2+]CC4
OpenEye OEToolkits 2.0.7c1cc2c(cc1N3CC[NH2+]CC3)cc(c(n2)N4CC[NH2+]CC4)Cl

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InChI

InChI 1.06InChI=1S/C17H22ClN5/c18-15-12-13-11-14(22-7-3-19-4-8-22)1-2-16(13)21-17(15)23-9-5-20-6-10-23/h1-2,11-12,19-20H,3-10H2/p+2

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InChIKey

InChI 1.06WOZFYSNOHHYUAU-UHFFFAOYSA-P

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PDB entries

Showing all 2 items

PDB-8p1i:
Single particle cryo-EM co-structure of Klebsiella pneumoniae AcrB with the BDM91288 efflux pump inhibitor at 2.97 Angstrom resolution

PDB-8qzl:
Single particle cryo-EM co-structure of Klebsiella pneumoniae AcrB with the BDM91288 efflux pump inhibitor at 3.42 Angstrom resolution

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