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- ChemComp-JMT: 3-[[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]methyl]-1~{H}-indol-5-ol -

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Basic information

EntryDatabase: PDB chemical components / ID: JMT
NameName: 3-[[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]methyl]-1~{H}-indol-5-ol

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Chemical information

Composition
Formula: C20H20N4OS / Number of atoms: 46 / Formula weight: 364.464 / Formal charge: 0
Others

6r0a

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: JMT / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6R0A
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 3.385Oc1ccc2[nH]cc(CN3CCN(CC3)c4sc5ccccc5n4)c2c1
OpenEye OEToolkits 2.0.7c1ccc2c(c1)nc(s2)N3CCN(CC3)Cc4c[nH]c5c4cc(cc5)O

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SMILES CANONICAL

CACTVS 3.385Oc1ccc2[nH]cc(CN3CCN(CC3)c4sc5ccccc5n4)c2c1
OpenEye OEToolkits 2.0.7c1ccc2c(c1)nc(s2)N3CCN(CC3)Cc4c[nH]c5c4cc(cc5)O

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InChI

InChI 1.03InChI=1S/C20H20N4OS/c25-15-5-6-17-16(11-15)14(12-21-17)13-23-7-9-24(10-8-23)20-22-18-3-1-2-4-19(18)26-20/h1-6,11-12,21,25H,7-10,13H2

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InChIKey

InChI 1.03RXEWNCAVTJMLIP-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-6r0a:
T. cruzi FPPS in complex with 3-((4-(benzo[d]thiazol-2-yl)piperazin-1-yl)methyl)-1H-indol-5-ol

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