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- ChemComp-EUX: N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-7-(4-meth... -

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Basic information

EntryDatabase: PDB chemical components / ID: EUX
NameName: N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-7-(4-methylpiperazin-1-yl)-5-propan-2-yl-9-[2,2,2-tris(fluoranyl)ethoxy]pyrido[4,3-b]indol-3-amine

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Chemical information

Composition
Formula: C31H34F3N9O3S / Number of atoms: 81 / Formula weight: 669.72 / Formal charge: 0
Others

6lub

Type: non-polymer / PDB classification: HETAIN / Three letter code: EUX / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6LUB
History
Create componentJan 29, 2020
Initial releaseOct 7, 2020
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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385CC(C)n1c2cc(Nc3ccnc(n3)c4cnn(c4)[S](=O)(=O)C5CC5)ncc2c6c(OCC(F)(F)F)cc(cc16)N7CCN(C)CC7
OpenEye OEToolkits 2.0.7CC(C)n1c2cc(cc(c2c3c1cc(nc3)Nc4ccnc(n4)c5cnn(c5)S(=O)(=O)C6CC6)OCC(F)(F)F)N7CCN(CC7)C

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SMILES CANONICAL

CACTVS 3.385CC(C)n1c2cc(Nc3ccnc(n3)c4cnn(c4)[S](=O)(=O)C5CC5)ncc2c6c(OCC(F)(F)F)cc(cc16)N7CCN(C)CC7
OpenEye OEToolkits 2.0.7CC(C)n1c2cc(cc(c2c3c1cc(nc3)Nc4ccnc(n4)c5cnn(c5)S(=O)(=O)C6CC6)OCC(F)(F)F)N7CCN(CC7)C

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InChI

InChI 1.03InChI=1S/C31H34F3N9O3S/c1-19(2)43-24-14-28(38-27-6-7-35-30(39-27)20-15-37-42(17-20)47(44,45)22-4-5-22)36-16-23(24)29-25(43)12-21(41-10-8-40(3)9-11-41)13-26(29)46-18-31(32,33)34/h6-7,12-17,19,22H,4-5,8-11,18H2,1-3H3,(H,35,36,38,39)

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InChIKey

InChI 1.03KMBMYNDPNVGEFI-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-6lub:
Crystal Structure of EGFR(L858R/T790M/C797S) in complex with CH7233163

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