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- ChemComp-VO7: N-(2-{[2-(dimethylamino)ethyl](methyl)amino}-5-{[4-(1H-indol-3-yl... -

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Basic information

EntryDatabase: PDB chemical components / ID: VO7
NameName: N-(2-{[2-(dimethylamino)ethyl](methyl)amino}-5-{[4-(1H-indol-3-yl)pyrimidin-2-yl]amino}-4-methoxyphenyl)propanamide
Synonyms: AZ5104

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Chemical information

Composition
Formula: C27H31N7O2 / Number of atoms: 67 / Formula weight: 485.581 / Formal charge: 0
Others

7jxl

Type: non-polymer / PDB classification: HETAIN / Three letter code: VO7 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7JXL
History
Create componentAug 31, 2020
Modify synonymsMar 1, 2021
Initial releaseSep 8, 2021
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 12.01c1c(NC([C@H]=C)=O)c(cc(c1Nc4nc(c2c3c(nc2)cccc3)ccn4)OC)N(C)CCN(C)C
CACTVS 3.385COc1cc(N(C)CCN(C)C)c(NC(=O)C=C)cc1Nc2nccc(n2)c3c[nH]c4ccccc34
OpenEye OEToolkits 2.0.7CN(C)CCN(C)c1cc(c(cc1NC(=O)C=C)Nc2nccc(n2)c3c[nH]c4c3cccc4)OC

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SMILES CANONICAL

CACTVS 3.385COc1cc(N(C)CCN(C)C)c(NC(=O)C=C)cc1Nc2nccc(n2)c3c[nH]c4ccccc34
OpenEye OEToolkits 2.0.7CN(C)CCN(C)c1cc(c(cc1NC(=O)C=C)Nc2nccc(n2)c3c[nH]c4c3cccc4)OC

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InChI

InChI 1.03InChI=1S/C27H31N7O2/c1-6-26(35)30-22-15-23(25(36-5)16-24(22)34(4)14-13-33(2)3)32-27-28-12-11-21(31-27)19-17-29-20-10-8-7-9-18(19)20/h6-12,15-17,29H,1,13-14H2,2-5H3,(H,30,35)(H,28,31,32)

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InChIKey

InChI 1.03IQNVEOMHJHBNHC-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-(2-{[2-(dimethylamino)ethyl](methyl)amino}-5-{[4-(1H-indol-3-yl)pyrimidin-2-yl]amino}-4-methoxyphenyl)prop-2-enamide
OpenEye OEToolkits 2.0.7~{N}-[2-[2-(dimethylamino)ethyl-methyl-amino]-5-[[4-(1~{H}-indol-3-yl)pyrimidin-2-yl]amino]-4-methoxy-phenyl]prop-2-enamide

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PDB entries

Showing all 2 items

PDB-7jxl:
EGFR kinase (T790M/V948R) in complex with AZ5104

PDB-9nm0:
AZ5104 (metabolite of AZD9291) in complex with WT EGFR

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