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- ChemComp-CLQ: N4-(7-CHLORO-QUINOLIN-4-YL)-N1,N1-DIETHYL-PENTANE-1,4-DIAMINE -

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Open data


ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: CLQ
NameName: N4-(7-chloro-quinolin-4-yl)-N1,N1-diethyl-pentane-1,4-diamine
Synonyms: CHLOROQUINE

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Chemical information

Composition
Formula: C18H26ClN3 / Number of atoms: 48 / Formula weight: 319.872 / Formal charge: 0
Others

1cet

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: CLQ / Model coordinates PDB-ID: 1CET
History
Create componentJul 8, 1999
Modify descriptorJun 4, 2011
Modify synonymsMar 1, 2021
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

ACDLabs 10.04Clc1cc2nccc(c2cc1)NC(C)CCCN(CC)CC
CACTVS 3.341CCN(CC)CCC[CH](C)Nc1ccnc2cc(Cl)ccc12
OpenEye OEToolkits 1.5.0CCN(CC)CCCC(C)Nc1ccnc2c1ccc(c2)Cl

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SMILES CANONICAL

CACTVS 3.341CCN(CC)CCC[C@@H](C)Nc1ccnc2cc(Cl)ccc12
OpenEye OEToolkits 1.5.0CCN(CC)CCC[C@@H](C)Nc1ccnc2c1ccc(c2)Cl

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InChI

InChI 1.03InChI=1S/C18H26ClN3/c1-4-22(5-2)12-6-7-14(3)21-17-10-11-20-18-13-15(19)8-9-16(17)18/h8-11,13-14H,4-7,12H2,1-3H3,(H,20,21)/t14-/m1/s1

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InChIKey

InChI 1.03WHTVZRBIWZFKQO-CQSZACIVSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(4R)-N~4~-(7-chloroquinolin-4-yl)-N~1~,N~1~-diethylpentane-1,4-diamine
OpenEye OEToolkits 1.5.0(4R)-N'-(7-chloroquinolin-4-yl)-N,N-diethyl-pentane-1,4-diamine

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PDB entries

Showing all 5 items

PDB-1cet:
CHLOROQUINE BINDS IN THE COFACTOR BINDING SITE OF PLASMODIUM FALCIPARUM LACTATE DEHYDROGENASE.

PDB-4fgl:
Reduced quinone reductase 2 in complex with chloroquine

PDB-4v2o:
Structure of saposin B in complex with chloroquine

PDB-7di7:
Falcilysin in complex with chloroquine

PDB-8f4z:
Crystal structure of acetyltransferase Eis from M. tuberculosis in complex with chloroquine

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