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- ChemComp-JMK: 2-[4-(1~{H}-indol-3-ylmethyl)piperazin-1-yl]-1,3-benzothiazole -

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Basic information

EntryDatabase: PDB chemical components / ID: JMK
NameName: 2-[4-(1~{H}-indol-3-ylmethyl)piperazin-1-yl]-1,3-benzothiazole

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Chemical information

Composition
Formula: C20H20N4S / Number of atoms: 45 / Formula weight: 348.465 / Formal charge: 0
Others

6r09

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: JMK / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6R09
History
Create componentMar 12, 2019
Initial releaseApr 1, 2020
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

CACTVS 3.385C1CN(CCN1Cc2c[nH]c3ccccc23)c4sc5ccccc5n4
OpenEye OEToolkits 2.0.7c1ccc2c(c1)c(c[nH]2)CN3CCN(CC3)c4nc5ccccc5s4

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SMILES CANONICAL

CACTVS 3.385C1CN(CCN1Cc2c[nH]c3ccccc23)c4sc5ccccc5n4
OpenEye OEToolkits 2.0.7c1ccc2c(c1)c(c[nH]2)CN3CCN(CC3)c4nc5ccccc5s4

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InChI

InChI 1.03InChI=1S/C20H20N4S/c1-2-6-17-16(5-1)15(13-21-17)14-23-9-11-24(12-10-23)20-22-18-7-3-4-8-19(18)25-20/h1-8,13,21H,9-12,14H2

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InChIKey

InChI 1.03RCRIPVWIXYCQFS-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-6r09:
T. cruzi FPPS in complex with 2-(4-((1H-indol-3-yl)methyl)piperazin-1-yl)benzo[d]thiazole

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