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- ChemComp-JMW: 3-[[4-(5-chloranyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methyl]-1... -

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Basic information

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

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Chemical information

Composition
Formula: C20H19ClN4OS / Number of atoms: 46 / Formula weight: 398.909 / Formal charge: 0
Others

6r0b

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: JMW / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6R0B
History
Create componentMar 12, 2019
Initial releaseApr 1, 2020
External linksUniChem / ChemSpider / 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)c4sc5ccc(Cl)cc5n4)c2c1
OpenEye OEToolkits 2.0.7c1cc2c(cc1O)c(c[nH]2)CN3CCN(CC3)c4nc5cc(ccc5s4)Cl

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SMILES CANONICAL

CACTVS 3.385Oc1ccc2[nH]cc(CN3CCN(CC3)c4sc5ccc(Cl)cc5n4)c2c1
OpenEye OEToolkits 2.0.7c1cc2c(cc1O)c(c[nH]2)CN3CCN(CC3)c4nc5cc(ccc5s4)Cl

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InChI

InChI 1.03InChI=1S/C20H19ClN4OS/c21-14-1-4-19-18(9-14)23-20(27-19)25-7-5-24(6-8-25)12-13-11-22-17-3-2-15(26)10-16(13)17/h1-4,9-11,22,26H,5-8,12H2

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InChIKey

InChI 1.03HPPQAIGIZOCWPQ-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-6r0b:
T. cruzi FPPS in complex with 3-((4-(5-chlorobenzo[d]thiazol-2-yl)piperazin-1-yl)methyl)-1H-indol-5-ol

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