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- ChemComp-KM0: 8-(benzyloxy)-5-chloroquinoline -

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Basic information

EntryDatabase: PDB chemical components / ID: KM0
NameName: 8-(benzyloxy)-5-chloroquinoline

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Chemical information

Composition
Formula: C16H12ClNO / Number of atoms: 31 / Formula weight: 269.726 / Formal charge: 0
Others

3ahk
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: KM0 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3AHK
History
Create componentApr 30, 2010
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / PubChem / SureChEMBL / ZINC / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 12.01Clc2ccc(OCc1ccccc1)c3ncccc23
CACTVS 3.370Clc1ccc(OCc2ccccc2)c3ncccc13
OpenEye OEToolkits 1.7.0c1ccc(cc1)COc2ccc(c3c2nccc3)Cl

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SMILES CANONICAL

CACTVS 3.370Clc1ccc(OCc2ccccc2)c3ncccc13
OpenEye OEToolkits 1.7.0c1ccc(cc1)COc2ccc(c3c2nccc3)Cl

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InChI

InChI 1.03InChI=1S/C16H12ClNO/c17-14-8-9-15(16-13(14)7-4-10-18-16)19-11-12-5-2-1-3-6-12/h1-10H,11H2

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InChIKey

InChI 1.03LPPVIXWNCVGAJV-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.018-(benzyloxy)-5-chloroquinoline
OpenEye OEToolkits 1.7.05-chloro-8-phenylmethoxy-quinoline

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PDB entries

Showing all 1 items

PDB-3aza:
Beta-Hydroxyacyl-Acyl Carrier Protein Dehydratase (FabZ) from Plasmodium falciparum in complex with NAS91-10

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