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- ChemComp-QUN: QUINACRINE -

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Basic information

EntryDatabase: PDB chemical components / ID: QUN
NameName: quinacrine
Synonyms: 6-CHLORO-9-[[4-(DIETHYLAMINO)-1-METHYLBUTYL]AMINO]-2-METHOXYACRIDINE
Commentmedication*YM

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Chemical information

Composition
Formula: C23H30ClN3O / Number of atoms: 58 / Formula weight: 399.957 / Formal charge: 0
Others

1jqe

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: QUN / Model coordinates PDB-ID: 1JQE
History
Create componentAug 17, 2001
Modify descriptorJun 4, 2011
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / Brenda / ChEBI / PubChem / PubChem_TPharma / 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 10.04Clc2ccc1c(c3c(nc1c2)ccc(OC)c3)NC(C)CCCN(CC)CC
CACTVS 3.341CCN(CC)CCC[CH](C)Nc1c2ccc(Cl)cc2nc3ccc(OC)cc13
OpenEye OEToolkits 1.5.0CCN(CC)CCCC(C)Nc1c2ccc(cc2nc3c1cc(cc3)OC)Cl

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SMILES CANONICAL

CACTVS 3.341CCN(CC)CCC[C@@H](C)Nc1c2ccc(Cl)cc2nc3ccc(OC)cc13
OpenEye OEToolkits 1.5.0CCN(CC)CCC[C@@H](C)Nc1c2ccc(cc2nc3c1cc(cc3)OC)Cl

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InChI

InChI 1.03InChI=1S/C23H30ClN3O/c1-5-27(6-2)13-7-8-16(3)25-23-19-11-9-17(24)14-22(19)26-21-12-10-18(28-4)15-20(21)23/h9-12,14-16H,5-8,13H2,1-4H3,(H,25,26)/t16-/m1/s1

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InChIKey

InChI 1.03GPKJTRJOBQGKQK-MRXNPFEDSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(4R)-N~4~-(6-chloro-2-methoxyacridin-9-yl)-N~1~,N~1~-diethylpentane-1,4-diamine
OpenEye OEToolkits 1.5.0(4R)-N'-(6-chloro-2-methoxy-acridin-9-yl)-N,N-diethyl-pentane-1,4-diamine

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PDB entries

Showing all 1 items

PDB-1jqe:
Crystal Structure Analysis of Human Histamine Methyltransferase (Ile105 Polymorphic Variant) Complexed with AdoHcy and Antimalarial Drug Quinacrine

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