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- ChemComp-XL6: N-[2-({5-[(2,6-dichloro-3,5-dimethoxyphenyl)methoxy]pyrimidin-2-y... -

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Basic information

EntryDatabase: PDB chemical components / ID: XL6
NameName: N-[2-({5-[(2,6-dichloro-3,5-dimethoxyphenyl)methoxy]pyrimidin-2-yl}amino)-3-methylphenyl]propanamide

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Chemical information

Composition
Formula: C23H24Cl2N4O4 / Number of atoms: 57 / Formula weight: 491.367 / Formal charge: 0
Others

6bfr
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: XL6 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6BFR
History
Create componentOct 28, 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(OC)c(Cl)c(c(c(c1)OC)Cl)COc2cnc(nc2)Nc3c(NC(CC)=O)cccc3C
CACTVS 3.385CCC(=O)Nc1cccc(C)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)C

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SMILES CANONICAL

CACTVS 3.385CCC(=O)Nc1cccc(C)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)C

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InChI

InChI 1.03InChI=1S/C23H24Cl2N4O4/c1-5-19(30)28-16-8-6-7-13(2)22(16)29-23-26-10-14(11-27-23)33-12-15-20(24)17(31-3)9-18(32-4)21(15)25/h6-11H,5,12H2,1-4H3,(H,28,30)(H,26,27,29)

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InChIKey

InChI 1.03HPDWTQKRQUCMTC-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-methylphenyl]propanamide
OpenEye OEToolkits 2.0.6~{N}-[2-[[5-[[2,6-bis(chloranyl)-3,5-dimethoxy-phenyl]methoxy]pyrimidin-2-yl]amino]-3-methyl-phenyl]propanamide

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PDB entries

Showing all 2 items

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

PDB-6nvl:
FGFR1 complex with N-(2-((5-((2,6-dichloro-3,5-dimethoxybenzyl)oxy)pyrimidin-2-yl)amino)-3-methylphenyl)acrylamide

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