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- ChemComp-QUM: QUINACRINE MUSTARD -

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Basic information

EntryDatabase: PDB chemical components / ID: QUM
NameName: quinacrine mustard
Synonyms: N-{(1S)-4-[BIS(2-CHLOROETHYL)AMINO]-1-METHYLBUTYL}-N-(6-CHLORO-2-METHOXY-9-ACRIDINYL)AMINE

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Chemical information

Composition
Formula: C23H28Cl3N3O / Number of atoms: 58 / Formula weight: 468.847 / Formal charge: 0
Others

1gxf

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: QUM / Ideal coordinates details: OpenEye/OEToolkits V1.4.2 / Model coordinates PDB-ID: 1GXF
History
Create componentApr 4, 2002
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
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 10.04ClCCN(CCCl)CCCC(/N=C2\c1c(ccc(OC)c1)Nc3c2ccc(Cl)c3)C
CACTVS 3.341COc1ccc2Nc3cc(Cl)ccc3C(=N[CH](C)CCCN(CCCl)CCCl)c2c1
OpenEye OEToolkits 1.5.0CC(CCCN(CCCl)CCCl)N=C1c2ccc(cc2Nc3c1cc(cc3)OC)Cl

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SMILES CANONICAL

CACTVS 3.341COc1ccc2Nc3cc(Cl)ccc3C(=N[C@@H](C)CCCN(CCCl)CCCl)c2c1
OpenEye OEToolkits 1.5.0C[C@@H](CCCN(CCCl)CCCl)/N=C\1/c2ccc(cc2Nc3c1cc(cc3)OC)Cl

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InChI

InChI 1.03InChI=1S/C23H28Cl3N3O/c1-16(4-3-11-29(12-9-24)13-10-25)27-23-19-7-5-17(26)14-22(19)28-21-8-6-18(30-2)15-20(21)23/h5-8,14-16H,3-4,9-13H2,1-2H3,(H,27,28)/t16-/m0/s1

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InChIKey

InChI 1.03UKOBAUFLOGFCMV-INIZCTEOSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(4S)-N~1~,N~1~-bis(2-chloroethyl)-N~4~-[(9Z)-6-chloro-2-methoxyacridin-9(10H)-ylidene]pentane-1,4-diamine
OpenEye OEToolkits 1.5.0(4S)-N,N-bis(2-chloroethyl)-4-[(6-chloro-2-methoxy-10H-acridin-9-ylidene)amino]pentan-1-amine

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PDB entries

Showing all 1 items

PDB-1gxf:
CRYSTAL STRUCTURE OF TRYPANOSOMA CRUZI TRYPANOTHIONE REDUCTASE IN COMPLEX WITH THE INHIBITOR QUINACRINE MUSTARD

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