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- ChemComp-M9Y: 3-(2-{1-[2-(piperidin-4-yl)ethyl]-1H-indol-5-yl}-5-[1-(pyrrolidin... -

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Basic information

EntryDatabase: PDB chemical components / ID: M9Y
NameName: 3-(2-{1-[2-(piperidin-4-yl)ethyl]-1H-indol-5-yl}-5-[1-(pyrrolidin-1-yl)cyclohexyl]-1,3-thiazol-4-yl)-N-(2,2,2-trifluoroethyl)prop-2-yn-1-amine

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Chemical information

Composition
Formula: C33H42F3N5S / Number of atoms: 84 / Formula weight: 597.78 / Formal charge: 0
Others

6oex

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: M9Y / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6OEX
History
Create componentMar 28, 2019
Initial releaseJul 31, 2019
External linksUniChem / ChemSpider / PubChem / 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 12.01FC(F)(F)CNCC#Cc1c(sc(n1)c3cc2ccn(c2cc3)CCC4CCNCC4)C5(CCCCC5)N6CCCC6
CACTVS 3.385FC(F)(F)CNCC#Cc1nc(sc1C2(CCCCC2)N3CCCC3)c4ccc5n(CCC6CCNCC6)ccc5c4
OpenEye OEToolkits 2.0.7c1cc2c(ccn2CCC3CCNCC3)cc1c4nc(c(s4)C5(CCCCC5)N6CCCC6)C#CCNCC(F)(F)F

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SMILES CANONICAL

CACTVS 3.385FC(F)(F)CNCC#Cc1nc(sc1C2(CCCCC2)N3CCCC3)c4ccc5n(CCC6CCNCC6)ccc5c4
OpenEye OEToolkits 2.0.7c1cc2c(ccn2CCC3CCNCC3)cc1c4nc(c(s4)C5(CCCCC5)N6CCCC6)C#CCNCC(F)(F)F

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InChI

InChI 1.03InChI=1S/C33H42F3N5S/c34-33(35,36)24-38-16-6-7-28-30(32(14-2-1-3-15-32)41-19-4-5-20-41)42-31(39-28)27-8-9-29-26(23-27)13-22-40(29)21-12-25-10-17-37-18-11-25/h8-9,13,22-23,25,37-38H,1-5,10-12,14-21,24H2

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InChIKey

InChI 1.03RQISOXZUFXHDIM-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.013-(2-{1-[2-(piperidin-4-yl)ethyl]-1H-indol-5-yl}-5-[1-(pyrrolidin-1-yl)cyclohexyl]-1,3-thiazol-4-yl)-N-(2,2,2-trifluoroethyl)prop-2-yn-1-amine
OpenEye OEToolkits 2.0.73-[2-[1-(2-piperidin-4-ylethyl)indol-5-yl]-5-(1-pyrrolidin-1-ylcyclohexyl)-1,3-thiazol-4-yl]-~{N}-[2,2,2-tris(fluoranyl)ethyl]prop-2-yn-1-amine

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PDB entries

Showing all 1 items

PDB-6oex:
Crystal structure of Trypanothione Reductase from Trypanosoma brucei in complex with inhibitor 3-(2-{1-[2-(Piperidin-4-yl)ethyl]-1H-indol-5-yl}-5-[1-(pyrrolidin-1-yl)cyclohexyl]-1,3- thiazol-4-yl)-N-(2,2,2-trifluoroethyl)prop-2-yn-1-amine

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