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- ChemComp-BYU: N-[2-[[6-[2-[[2,6-bis(chloranyl)-3,5-dimethoxy-phenyl]amino]pyrid... -

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Basic information

EntryDatabase: PDB chemical components / ID: BYU
NameName: N-[2-[[6-[2-[[2,6-bis(chloranyl)-3,5-dimethoxy-phenyl]amino]pyridin-3-yl]pyrimidin-4-yl]amino]-3-methyl-phenyl]prop-2-enamide

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Chemical information

Composition
Formula: C27H24Cl2N6O3 / Number of atoms: 62 / Formula weight: 551.424 / Formal charge: 0
Others

6jpe

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: BYU / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6JPE
History
Create componentMar 29, 2019
Initial releaseMay 6, 2020
External linksUniChem / ChemSpider / ChEMBL / PubChem / SureChEMBL / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385COc1cc(OC)c(Cl)c(Nc2ncccc2c3cc(Nc4c(C)cccc4NC(=O)C=C)ncn3)c1Cl
OpenEye OEToolkits 2.0.6Cc1cccc(c1Nc2cc(ncn2)c3cccnc3Nc4c(c(cc(c4Cl)OC)OC)Cl)NC(=O)C=C

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SMILES CANONICAL

CACTVS 3.385COc1cc(OC)c(Cl)c(Nc2ncccc2c3cc(Nc4c(C)cccc4NC(=O)C=C)ncn3)c1Cl
OpenEye OEToolkits 2.0.6Cc1cccc(c1Nc2cc(ncn2)c3cccnc3Nc4c(c(cc(c4Cl)OC)OC)Cl)NC(=O)C=C

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InChI

InChI 1.03InChI=1S/C27H24Cl2N6O3/c1-5-22(36)33-17-10-6-8-15(2)25(17)34-21-12-18(31-14-32-21)16-9-7-11-30-27(16)35-26-23(28)19(37-3)13-20(38-4)24(26)29/h5-14H,1H2,2-4H3,(H,30,35)(H,33,36)(H,31,32,34)

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InChIKey

InChI 1.03ZQYUWUUBHKOFPC-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-6jpe:
Crystal structure of FGFR4 kinase domain with irreversible inhibitor 1

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