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- ChemComp-DB8: 4-[(2,4-dichloro-5-methoxyphenyl)amino]-6-methoxy-7-[3-(4-methylp... -

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Basic information

EntryDatabase: PDB chemical components / ID: DB8
NameName: 4-[(2,4-dichloro-5-methoxyphenyl)amino]-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-3-carbonitrile
Synonyms: Bosutinib
Commentmedication*YM

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Chemical information

Composition
Formula: C26H29Cl2N5O3 / Number of atoms: 65 / Formula weight: 530.446 / Formal charge: 0
Others

3soa

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: DB8 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3SOA
History
Create componentJul 18, 2011
Modify atom idAug 31, 2011
Modify synonymsJun 5, 2020
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 12.01Clc1c(OC)cc(c(Cl)c1)Nc4c(C#N)cnc3cc(OCCCN2CCN(CC2)C)c(OC)cc34
CACTVS 3.370COc1cc(Nc2c(cnc3cc(OCCCN4CCN(C)CC4)c(OC)cc23)C#N)c(Cl)cc1Cl
OpenEye OEToolkits 1.7.2CN1CCN(CC1)CCCOc2cc3c(cc2OC)c(c(cn3)C#N)Nc4cc(c(cc4Cl)Cl)OC

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SMILES CANONICAL

CACTVS 3.370COc1cc(Nc2c(cnc3cc(OCCCN4CCN(C)CC4)c(OC)cc23)C#N)c(Cl)cc1Cl
OpenEye OEToolkits 1.7.2CN1CCN(CC1)CCCOc2cc3c(cc2OC)c(c(cn3)C#N)Nc4cc(c(cc4Cl)Cl)OC

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InChI

InChI 1.03InChI=1S/C26H29Cl2N5O3/c1-32-6-8-33(9-7-32)5-4-10-36-25-13-21-18(11-24(25)35-3)26(17(15-29)16-30-21)31-22-14-23(34-2)20(28)12-19(22)27/h11-14,16H,4-10H2,1-3H3,(H,30,31)

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InChIKey

InChI 1.03UBPYILGKFZZVDX-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-[(2,4-dichloro-5-methoxyphenyl)amino]-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-3-carbonitrile
OpenEye OEToolkits 1.7.24-[[2,4-bis(chloranyl)-5-methoxy-phenyl]amino]-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-3-carbonitrile

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