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- ChemComp-LMY: ~{N}-[3-[[2-cyano-4-methyl-5-[[4-[[2-(methylamino)-6-[2,2,2-tris(... -

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Basic information

EntryDatabase: PDB chemical components / ID: LMY
NameName: ~{N}-[3-[[2-cyano-4-methyl-5-[[4-[[2-(methylamino)-6-[2,2,2-tris(fluoranyl)ethyl]thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]methyl]-1-bicyclo[1.1.1]pentanyl]methanamide

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Chemical information

Composition
Formula: C32H35F3N8OS / Number of atoms: 80 / Formula weight: 636.734 / Formal charge: 0
Others

6o5i

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: LMY / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6O5I
History
Create componentMar 4, 2019
Initial releaseJan 8, 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 3.385CNc1nc(NC2CCN(CC2)Cc3ccc4n(CC56CC(C5)(C6)NC=O)c(cc4c3C)C#N)c7cc(CC(F)(F)F)sc7n1
OpenEye OEToolkits 2.0.7Cc1c(ccc2c1cc(n2CC34CC(C3)(C4)NC=O)C#N)CN5CCC(CC5)Nc6c7cc(sc7nc(n6)NC)CC(F)(F)F

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SMILES CANONICAL

CACTVS 3.385CNc1nc(NC2CCN(CC2)Cc3ccc4n(CC56CC(C5)(C6)NC=O)c(cc4c3C)C#N)c7cc(CC(F)(F)F)sc7n1
OpenEye OEToolkits 2.0.7Cc1c(ccc2c1cc(n2CC34CC(C3)(C4)NC=O)C#N)CN5CCC(CC5)Nc6c7cc(sc7nc(n6)NC)CC(F)(F)F

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InChI

InChI 1.03InChI=1S/C32H35F3N8OS/c1-19-20(3-4-26-24(19)9-22(12-36)43(26)17-30-14-31(15-30,16-30)38-18-44)13-42-7-5-21(6-8-42)39-27-25-10-23(11-32(33,34)35)45-28(25)41-29(37-2)40-27/h3-4,9-10,18,21H,5-8,11,13-17H2,1-2H3,(H,38,44)(H2,37,39,40,41)/t30-,31+

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InChIKey

InChI 1.03MBFYNGBMAACLAT-QRRGNZNSSA-N

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PDB entries

Showing all 1 items

PDB-6o5i:
Menin in complex with MI-3454

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