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- ChemComp-2JR: 5-{5-[1-(pyrrolidin-1-yl)cyclohexyl]-1,3-thiazol-2-yl}-1H-indole -

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Basic information

EntryDatabase: PDB chemical components / ID: 2JR
NameName: 5-{5-[1-(pyrrolidin-1-yl)cyclohexyl]-1,3-thiazol-2-yl}-1H-indole

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Chemical information

Composition
Formula: C21H25N3S / Number of atoms: 50 / Formula weight: 351.508 / Formal charge: 0
Others

4nev

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 2JR / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4NEV
History
Create componentNov 7, 2013
Initial releaseMay 14, 2014
External linksUniChem / ChemSpider / PubChem / 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 12.01n1cc(sc1c3cc2ccnc2cc3)C5(N4CCCC4)CCCCC5
CACTVS 3.385C1CCC(CC1)(N2CCCC2)c3sc(nc3)c4ccc5[nH]ccc5c4
OpenEye OEToolkits 1.7.6c1cc2c(cc[nH]2)cc1c3ncc(s3)C4(CCCCC4)N5CCCC5

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SMILES CANONICAL

CACTVS 3.385C1CCC(CC1)(N2CCCC2)c3sc(nc3)c4ccc5[nH]ccc5c4
OpenEye OEToolkits 1.7.6c1cc2c(cc[nH]2)cc1c3ncc(s3)C4(CCCCC4)N5CCCC5

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InChI

InChI 1.03InChI=1S/C21H25N3S/c1-2-9-21(10-3-1,24-12-4-5-13-24)19-15-23-20(25-19)17-6-7-18-16(14-17)8-11-22-18/h6-8,11,14-15,22H,1-5,9-10,12-13H2

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InChIKey

InChI 1.03MXBHIYKTGVOQMD-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.015-{5-[1-(pyrrolidin-1-yl)cyclohexyl]-1,3-thiazol-2-yl}-1H-indole
OpenEye OEToolkits 1.7.62-(1H-indol-5-yl)-5-(1-pyrrolidin-1-ylcyclohexyl)-1,3-thiazole

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PDB entries

Showing all 2 items

PDB-4nev:
Crystal structure of Trypanothione Reductase from Trypanosoma brucei in complex with inhibitor EP127 (5-{5-[1-(PYRROLIDIN-1-YL)CYCLOHEXYL]-1,3-THIAZOL-2-YL}-1H-INDOLE)

PDB-4new:
Crystal structure of Trypanothione Reductase from Trypanosoma cruzi in complex with inhibitor EP127 (5-{5-[1-(PYRROLIDIN-1-YL)CYCLOHEXYL]-1,3-THIAZOL-2-YL}-1H-INDOLE)

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