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- ChemComp-XZN: 4-[(3,5-DICHLORO-4-METHOXYPHENYL)AMINO]-6-METHOXY-7-[3-(4-METHYLP... -

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Basic information

EntryDatabase: PDB chemical components / ID: XZN
NameName: 4-[(3,5-dichloro-4-methoxyphenyl)amino]-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-3-carbonitrile
Synonyms: BOSUTINIB ISOFORM 1

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Chemical information

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

4bc6

Type: non-polymer / PDB classification: HETAIN / Three letter code: XZN / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4BC6
History
Create componentOct 1, 2012
Initial releaseOct 5, 2012
Modify descriptorSep 5, 2014
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 12.01Clc1cc(cc(Cl)c1OC)Nc4c(C#N)cnc3cc(OCCCN2CCN(CC2)C)c(OC)cc34
CACTVS 3.385COc1cc2c(cc1OCCCN3CCN(C)CC3)ncc(C#N)c2Nc4cc(Cl)c(OC)c(Cl)c4
OpenEye OEToolkits 1.9.2CN1CCN(CC1)CCCOc2cc3c(cc2OC)c(c(cn3)C#N)Nc4cc(c(c(c4)Cl)OC)Cl

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SMILES CANONICAL

CACTVS 3.385COc1cc2c(cc1OCCCN3CCN(C)CC3)ncc(C#N)c2Nc4cc(Cl)c(OC)c(Cl)c4
OpenEye OEToolkits 1.9.2CN1CCN(CC1)CCCOc2cc3c(cc2OC)c(c(cn3)C#N)Nc4cc(c(c(c4)Cl)OC)Cl

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InChI

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

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InChIKey

InChI 1.03YCLIWTLPTXAGPQ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-[(3,5-dichloro-4-methoxyphenyl)amino]-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-3-carbonitrile
OpenEye OEToolkits 1.9.24-[[3,5-bis(chloranyl)-4-methoxy-phenyl]amino]-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-3-carbonitrile

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PDB entries

Showing all 3 items

PDB-4bc6:
Crystal structure of human serine threonine kinase-10 bound to novel Bosutinib Isoform 1, previously thought to be Bosutinib

PDB-5vc4:
Crystal structure of HUMAN WEE1 KINASE domain in complex with Bosutinib-isomer

PDB-5vcz:
CRYSTAL STRUCTURE OF HUMAN MYT1 KINASE DOMAIN IN COMPLEX WITH Bosutinib isomer

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