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- ChemComp-XL7: N-[3-chloro-2-({5-[(2,6-dichloro-3,5-dimethoxyphenyl)methoxy]pyri... -

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Basic information

EntryDatabase: PDB chemical components / ID: XL7
NameName: N-[3-chloro-2-({5-[(2,6-dichloro-3,5-dimethoxyphenyl)methoxy]pyrimidin-2-yl}amino)-5-fluorophenyl]propanamide

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Chemical information

Composition
Formula: C22H20Cl3FN4O4 / Number of atoms: 54 / Formula weight: 529.776 / Formal charge: 0
Others

6bip
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: XL7 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6BIP
History
Create componentNov 5, 2017
Initial releaseJul 10, 2019
External linksUniChem / ChemSpider / PubChem / 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 12.01c1(cc(c(c(c1Cl)COc2cnc(nc2)Nc3c(NC(CC)=O)cc(cc3Cl)F)Cl)OC)OC
CACTVS 3.385CCC(=O)Nc1cc(F)cc(Cl)c1Nc2ncc(OCc3c(Cl)c(OC)cc(OC)c3Cl)cn2
OpenEye OEToolkits 2.0.6CCC(=O)Nc1cc(cc(c1Nc2ncc(cn2)OCc3c(c(cc(c3Cl)OC)OC)Cl)Cl)F

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SMILES CANONICAL

CACTVS 3.385CCC(=O)Nc1cc(F)cc(Cl)c1Nc2ncc(OCc3c(Cl)c(OC)cc(OC)c3Cl)cn2
OpenEye OEToolkits 2.0.6CCC(=O)Nc1cc(cc(c1Nc2ncc(cn2)OCc3c(c(cc(c3Cl)OC)OC)Cl)Cl)F

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InChI

InChI 1.03InChI=1S/C22H20Cl3FN4O4/c1-4-18(31)29-15-6-11(26)5-14(23)21(15)30-22-27-8-12(9-28-22)34-10-13-19(24)16(32-2)7-17(33-3)20(13)25/h5-9H,4,10H2,1-3H3,(H,29,31)(H,27,28,30)

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InChIKey

InChI 1.03MGRZNNQBILIXES-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-[3-chloro-2-({5-[(2,6-dichloro-3,5-dimethoxyphenyl)methoxy]pyrimidin-2-yl}amino)-5-fluorophenyl]propanamide
OpenEye OEToolkits 2.0.6~{N}-[2-[[5-[[2,6-bis(chloranyl)-3,5-dimethoxy-phenyl]methoxy]pyrimidin-2-yl]amino]-3-chloranyl-5-fluoranyl-phenyl]propanamide

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PDB entries

Showing all 1 items

PDB-6nvi:
FGFR4 complex with N-(3-chloro-2-((5-((2,6-dichloro-3,5-dimethoxybenzyl)oxy)pyrimidin-2-yl)amino)-5-fluorophenyl)acrylamide

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