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- ChemComp-5LQ: 5-(3-chlorophenyl)-4-methyl-~{N}-(3-morpholin-4-ylpropyl)-1,1-bis... -

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Basic information

EntryDatabase: PDB chemical components / ID: 5LQ
NameName: 5-(3-chlorophenyl)-4-methyl-~{N}-(3-morpholin-4-ylpropyl)-1,1-bis(oxidanylidene)-1,2-thiazol-3-amine

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Chemical information

Composition
Formula: C17H22ClN3O3S / Number of atoms: 47 / Formula weight: 383.893 / Formal charge: 0
Others

5ec4

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 5LQ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5EC4
History
Create componentOct 20, 2015
Initial releaseMar 30, 2016
Other modificationJun 27, 2020
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

CACTVS 3.385CC1=C(c2cccc(Cl)c2)[S](=O)(=O)N=C1NCCCN3CCOCC3
OpenEye OEToolkits 2.0.4CC1=C(S(=O)(=O)N=C1NCCCN2CCOCC2)c3cccc(c3)Cl

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SMILES CANONICAL

CACTVS 3.385CC1=C(c2cccc(Cl)c2)[S](=O)(=O)N=C1NCCCN3CCOCC3
OpenEye OEToolkits 2.0.4CC1=C(S(=O)(=O)N=C1NCCCN2CCOCC2)c3cccc(c3)Cl

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InChI

InChI 1.03InChI=1S/C17H22ClN3O3S/c1-13-16(14-4-2-5-15(18)12-14)25(22,23)20-17(13)19-6-3-7-21-8-10-24-11-9-21/h2,4-5,12H,3,6-11H2,1H3,(H,19,20)

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InChIKey

InChI 1.03JWMPLVBGKAZGQA-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-5ec4:
Crystal structure of acetyltransferase Eis from Mycobacterium tuberculosis in complex with inhibitor 13g and CoA

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