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- ChemComp-0TX: (4S)-N~4~-(7-chloroquinolin-4-yl)-N~1~,N~1~-diethylpentane-1,4-diamine -

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Basic information

EntryDatabase: PDB chemical components / ID: 0TX
NameName: (4S)-N~4~-(7-chloroquinolin-4-yl)-N~1~,N~1~-diethylpentane-1,4-diamine

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Chemical information

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

4fgk

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 0TX / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4FGK
History
Create componentJun 12, 2012
Initial releaseMar 13, 2013
External linksUniChem / ChemSpider / Brenda / ChEBI / ChEMBL / NMRShiftDB / Nikkaji / 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 12.01Clc1cc2nccc(c2cc1)NC(C)CCCN(CC)CC
CACTVS 3.370CCN(CC)CCC[CH](C)Nc1ccnc2cc(Cl)ccc12
OpenEye OEToolkits 1.7.6CCN(CC)CCCC(C)Nc1ccnc2c1ccc(c2)Cl

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SMILES CANONICAL

CACTVS 3.370CCN(CC)CCC[C@H](C)Nc1ccnc2cc(Cl)ccc12
OpenEye OEToolkits 1.7.6CCN(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-/m0/s1

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InChIKey

InChI 1.03WHTVZRBIWZFKQO-AWEZNQCLSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(4S)-N~4~-(7-chloroquinolin-4-yl)-N~1~,N~1~-diethylpentane-1,4-diamine
OpenEye OEToolkits 1.7.6(4S)-N4-(7-chloranylquinolin-4-yl)-N1,N1-diethyl-pentane-1,4-diamine

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PDB entries

Showing all 2 items

PDB-4fgk:
Oxidized quinone reductase 2 in complex with chloroquine

PDB-7er3:
Crystal structure of beta-lactoglobulin complexed with chloroquine

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