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- ChemComp-58O: 6-methoxy-5-[(4-{[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-... -

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Basic information

EntryDatabase: PDB chemical components / ID: 58O
NameName: 6-methoxy-5-[(4-{[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino}piperidin-1-yl)methyl]-1H-indole-2-carbonitrile
Synonyms: MI-336

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Chemical information

Composition
Formula: C24H23F3N6OS / Number of atoms: 58 / Formula weight: 500.539 / Formal charge: 0
Others

5db1

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 58O / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5DB1
History
Create componentAug 21, 2015
Modify synonymsAug 27, 2015
Initial releaseMar 30, 2016
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / ChEMBL / PubChem / SureChEMBL / ZINC / 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 12.01c12sc(CC(F)(F)F)cc1c(ncn2)NC3CCN(CC3)Cc4c(cc5c(c4)cc(C#N)n5)OC
CACTVS 3.385COc1cc2[nH]c(cc2cc1CN3CCC(CC3)Nc4ncnc5sc(CC(F)(F)F)cc45)C#N
OpenEye OEToolkits 1.9.2COc1cc2c(cc1CN3CCC(CC3)Nc4c5cc(sc5ncn4)CC(F)(F)F)cc([nH]2)C#N

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SMILES CANONICAL

CACTVS 3.385COc1cc2[nH]c(cc2cc1CN3CCC(CC3)Nc4ncnc5sc(CC(F)(F)F)cc45)C#N
OpenEye OEToolkits 1.9.2COc1cc2c(cc1CN3CCC(CC3)Nc4c5cc(sc5ncn4)CC(F)(F)F)cc([nH]2)C#N

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InChI

InChI 1.03InChI=1S/C24H23F3N6OS/c1-34-21-9-20-14(7-17(11-28)31-20)6-15(21)12-33-4-2-16(3-5-33)32-22-19-8-18(10-24(25,26)27)35-23(19)30-13-29-22/h6-9,13,16,31H,2-5,10,12H2,1H3,(H,29,30,32)

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InChIKey

InChI 1.03ZIAHUDJHXDVKDL-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.016-methoxy-5-[(4-{[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino}piperidin-1-yl)methyl]-1H-indole-2-carbonitrile
OpenEye OEToolkits 1.9.26-methoxy-5-[[4-[[6-[2,2,2-tris(fluoranyl)ethyl]thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1H-indole-2-carbonitrile

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PDB entries

Showing all 1 items

PDB-5db1:
Menin in complex with MI-336

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