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- ChemComp-1WY: N-(3-{[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino}-4-methoxyp... -

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Basic information

EntryDatabase: PDB chemical components / ID: 1WY
NameName: N-(3-{[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino}-4-methoxyphenyl)propanamide

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Chemical information

Composition
Formula: C22H20ClN5O2 / Number of atoms: 50 / Formula weight: 421.88 / Formal charge: 0
Others

4li5

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 1WY / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4LI5
History
Create componentJul 18, 2013
Initial releaseAug 28, 2013
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(Nc1cc(c(OC)cc1)Nc2ncc(Cl)c(n2)c4c3ccccc3nc4)CC
CACTVS 3.385CCC(=O)Nc1ccc(OC)c(Nc2ncc(Cl)c(n2)c3c[nH]c4ccccc34)c1
OpenEye OEToolkits 1.7.6CCC(=O)Nc1ccc(c(c1)Nc2ncc(c(n2)c3c[nH]c4c3cccc4)Cl)OC

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SMILES CANONICAL

CACTVS 3.385CCC(=O)Nc1ccc(OC)c(Nc2ncc(Cl)c(n2)c3c[nH]c4ccccc34)c1
OpenEye OEToolkits 1.7.6CCC(=O)Nc1ccc(c(c1)Nc2ncc(c(n2)c3c[nH]c4c3cccc4)Cl)OC

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InChI

InChI 1.03InChI=1S/C22H20ClN5O2/c1-3-20(29)26-13-8-9-19(30-2)18(10-13)27-22-25-12-16(23)21(28-22)15-11-24-17-7-5-4-6-14(15)17/h4-12,24H,3H2,1-2H3,(H,26,29)(H,25,27,28)

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InChIKey

InChI 1.03WBICYBFULYQLHC-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-(3-{[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino}-4-methoxyphenyl)propanamide
OpenEye OEToolkits 1.7.6N-[3-[[5-chloranyl-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-4-methoxy-phenyl]propanamide

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PDB entries

Showing all 1 items

PDB-4li5:
EGFR-K IN COMPLEX WITH N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-4-methoxy-phenyl] Prop-2-enamide

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