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- ChemComp-XL5: N-[2-({5-[(2,6-dichloro-3,5-dimethoxyphenyl)methoxy]pyrimidin-2-y... -

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Basic information

EntryDatabase: PDB chemical components / ID: XL5
NameName: N-[2-({5-[(2,6-dichloro-3,5-dimethoxyphenyl)methoxy]pyrimidin-2-yl}amino)-3-fluorophenyl]propanamide

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Chemical information

Composition
Formula: C22H21Cl2FN4O4 / Number of atoms: 54 / Formula weight: 495.331 / Formal charge: 0
Others

6biu
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: XL5 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6BIU
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(c(c(c(Cl)c(OC)c1)COc3cnc(Nc2c(cccc2NC(CC)=O)F)nc3)Cl)OC
CACTVS 3.385CCC(=O)Nc1cccc(F)c1Nc2ncc(OCc3c(Cl)c(OC)cc(OC)c3Cl)cn2
OpenEye OEToolkits 2.0.6CCC(=O)Nc1cccc(c1Nc2ncc(cn2)OCc3c(c(cc(c3Cl)OC)OC)Cl)F

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SMILES CANONICAL

CACTVS 3.385CCC(=O)Nc1cccc(F)c1Nc2ncc(OCc3c(Cl)c(OC)cc(OC)c3Cl)cn2
OpenEye OEToolkits 2.0.6CCC(=O)Nc1cccc(c1Nc2ncc(cn2)OCc3c(c(cc(c3Cl)OC)OC)Cl)F

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InChI

InChI 1.03InChI=1S/C22H21Cl2FN4O4/c1-4-18(30)28-15-7-5-6-14(25)21(15)29-22-26-9-12(10-27-22)33-11-13-19(23)16(31-2)8-17(32-3)20(13)24/h5-10H,4,11H2,1-3H3,(H,28,30)(H,26,27,29)

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InChIKey

InChI 1.03QQZLOGCMIZJHHI-UHFFFAOYSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 1 items

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

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