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- ChemComp-40M: N-(2-{[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino}... -

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Basic information

EntryDatabase: PDB chemical components / ID: 40M
NameName: N-(2-{[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino}-3-methylphenyl)propanamide
Synonyms: BLU9931 bound form

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Chemical information

Composition
Formula: C26H24Cl2N4O3 / Number of atoms: 59 / Formula weight: 511.4 / Formal charge: 0
Others

4xcu

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 40M / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4XCU
History
Create componentJan 5, 2015
Initial releaseApr 1, 2015
Modify value orderDec 5, 2018
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 12.01O=C(Nc1c(c(ccc1)C)Nc3ncc2cc(ccc2n3)c4c(c(cc(c4Cl)OC)OC)Cl)CC
CACTVS 3.385CCC(=O)Nc1cccc(C)c1Nc2ncc3cc(ccc3n2)c4c(Cl)c(OC)cc(OC)c4Cl
OpenEye OEToolkits 2.0.6CCC(=O)Nc1cccc(c1Nc2ncc3cc(ccc3n2)c4c(c(cc(c4Cl)OC)OC)Cl)C

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SMILES CANONICAL

CACTVS 3.385CCC(=O)Nc1cccc(C)c1Nc2ncc3cc(ccc3n2)c4c(Cl)c(OC)cc(OC)c4Cl
OpenEye OEToolkits 2.0.6CCC(=O)Nc1cccc(c1Nc2ncc3cc(ccc3n2)c4c(c(cc(c4Cl)OC)OC)Cl)C

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InChI

InChI 1.03InChI=1S/C26H24Cl2N4O3/c1-5-21(33)30-18-8-6-7-14(2)25(18)32-26-29-13-16-11-15(9-10-17(16)31-26)22-23(27)19(34-3)12-20(35-4)24(22)28/h6-13H,5H2,1-4H3,(H,30,33)(H,29,31,32)

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InChIKey

InChI 1.03RZCMOTRUCYNDLA-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-(2-{[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino}-3-methylphenyl)propanamide
OpenEye OEToolkits 2.0.6~{N}-[2-[[6-[2,6-bis(chloranyl)-3,5-dimethoxy-phenyl]quinazolin-2-yl]amino]-3-methyl-phenyl]propanamide

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PDB entries

Showing all 1 items

PDB-4xcu:
Crystal Structure of FGFR4 with an Irreversible Inhibitor

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