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- ChemComp-M9S: 5-{5-[1-(pyrrolidin-1-yl)cyclohexyl]-1,3-thiazol-2-yl}-1-{[(2S)-p... -

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Basic information

EntryDatabase: PDB chemical components / ID: M9S
NameName: 5-{5-[1-(pyrrolidin-1-yl)cyclohexyl]-1,3-thiazol-2-yl}-1-{[(2S)-pyrrolidin-2-yl]methyl}-1H-indole

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Chemical information

Composition
Formula: C26H34N4S / Number of atoms: 65 / Formula weight: 434.64 / Formal charge: 0
Others

6oey

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: M9S / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6OEY
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 12.01N1(CCCC1)C2(CCCCC2)c6sc(c3cc5c(cc3)n(CC4CCCN4)cc5)nc6
CACTVS 3.385C1CCC(CC1)(N2CCCC2)c3sc(nc3)c4ccc5n(C[CH]6CCCN6)ccc5c4
OpenEye OEToolkits 2.0.7c1cc2c(ccn2CC3CCCN3)cc1c4ncc(s4)C5(CCCCC5)N6CCCC6

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SMILES CANONICAL

CACTVS 3.385C1CCC(CC1)(N2CCCC2)c3sc(nc3)c4ccc5n(C[C@@H]6CCCN6)ccc5c4
OpenEye OEToolkits 2.0.7c1cc2c(ccn2C[C@@H]3CCCN3)cc1c4ncc(s4)C5(CCCCC5)N6CCCC6

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InChI

InChI 1.03InChI=1S/C26H34N4S/c1-2-11-26(12-3-1,30-14-4-5-15-30)24-18-28-25(31-24)21-8-9-23-20(17-21)10-16-29(23)19-22-7-6-13-27-22/h8-10,16-18,22,27H,1-7,11-15,19H2/t22-/m0/s1

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InChIKey

InChI 1.03QJVRHGDUROHLPF-QFIPXVFZSA-N

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SYSTEMATIC NAME

ACDLabs 12.015-{5-[1-(pyrrolidin-1-yl)cyclohexyl]-1,3-thiazol-2-yl}-1-{[(2S)-pyrrolidin-2-yl]methyl}-1H-indole
OpenEye OEToolkits 2.0.75-(1-pyrrolidin-1-ylcyclohexyl)-2-[1-[[(2~{S})-pyrrolidin-2-yl]methyl]indol-5-yl]-1,3-thiazole

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PDB entries

Showing all 1 items

PDB-6oey:
Crystal structure of Trypanothione Reductase from Trypanosoma brucei in complex with inhibitor (+)-5-{5-[1-(Pyrrolidin-1-yl)cyclohexyl]-1,3-thiazol-2-yl}-1-{[(2S)-pyrrolidin-2-yl]methyl}-1H-indole

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