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- ChemComp-N6Z: ~{N}-[3-[6-azanyl-5-[2-[methyl(propanoyl)amino]ethoxy]pyrimidin-4... -

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Basic information

EntryDatabase: PDB chemical components / ID: N6Z
NameName: ~{N}-[3-[6-azanyl-5-[2-[methyl(propanoyl)amino]ethoxy]pyrimidin-4-yl]-5-fluoranyl-2-methyl-phenyl]-4-cyclopropyl-2-fluoranyl-benzamide

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Chemical information

Composition
Formula: C27H29F2N5O3 / Number of atoms: 66 / Formula weight: 509.548 / Formal charge: 0
Others

6tfp

Type: non-polymer / PDB classification: HETAIN / Three letter code: N6Z / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6TFP
History
Create componentNov 14, 2019
Initial releaseMar 4, 2020
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

CACTVS 3.385CCC(=O)N(C)CCOc1c(N)ncnc1c2cc(F)cc(NC(=O)c3ccc(cc3F)C4CC4)c2C
OpenEye OEToolkits 2.0.7CCC(=O)N(C)CCOc1c(ncnc1N)c2cc(cc(c2C)NC(=O)c3ccc(cc3F)C4CC4)F

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SMILES CANONICAL

CACTVS 3.385CCC(=O)N(C)CCOc1c(N)ncnc1c2cc(F)cc(NC(=O)c3ccc(cc3F)C4CC4)c2C
OpenEye OEToolkits 2.0.7CCC(=O)N(C)CCOc1c(ncnc1N)c2cc(cc(c2C)NC(=O)c3ccc(cc3F)C4CC4)F

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InChI

InChI 1.03InChI=1S/C27H29F2N5O3/c1-4-23(35)34(3)9-10-37-25-24(31-14-32-26(25)30)20-12-18(28)13-22(15(20)2)33-27(36)19-8-7-17(11-21(19)29)16-5-6-16/h7-8,11-14,16H,4-6,9-10H2,1-3H3,(H,33,36)(H2,30,31,32)

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InChIKey

InChI 1.03CTBIYDHGUMTQNM-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-6tfp:
BTK in complex with LOU064, a potent and highly selective covalent inhibitor

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