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- ChemComp-5LR: 5-(4-chlorophenyl)-~{N}-[3-(3,4-dihydro-1~{H}-isoquinolin-2-yl)pr... -

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Basic information

EntryDatabase: PDB chemical components / ID: 5LR
NameName: 5-(4-chlorophenyl)-~{N}-[3-(3,4-dihydro-1~{H}-isoquinolin-2-yl)propyl]-4-methyl-1,1-bis(oxidanylidene)-1,2-thiazol-3-amine

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Chemical information

Composition
Formula: C22H24ClN3O2S / Number of atoms: 53 / Formula weight: 429.963 / Formal charge: 0
Others

5ebv

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 5LR / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5EBV
History
Create componentOct 20, 2015
Initial releaseMar 30, 2016
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(c2ccc(Cl)cc2)[S](=O)(=O)N=C1NCCCN3CCc4ccccc4C3
OpenEye OEToolkits 2.0.4CC1=C(S(=O)(=O)N=C1NCCCN2CCc3ccccc3C2)c4ccc(cc4)Cl

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SMILES CANONICAL

CACTVS 3.385CC1=C(c2ccc(Cl)cc2)[S](=O)(=O)N=C1NCCCN3CCc4ccccc4C3
OpenEye OEToolkits 2.0.4CC1=C(S(=O)(=O)N=C1NCCCN2CCc3ccccc3C2)c4ccc(cc4)Cl

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InChI

InChI 1.03InChI=1S/C22H24ClN3O2S/c1-16-21(18-7-9-20(23)10-8-18)29(27,28)25-22(16)24-12-4-13-26-14-11-17-5-2-3-6-19(17)15-26/h2-3,5-10H,4,11-15H2,1H3,(H,24,25)

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InChIKey

InChI 1.03MAOQHBNJMHYTOS-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.45-(4-chlorophenyl)-~{N}-[3-(3,4-dihydro-1~{H}-isoquinolin-2-yl)propyl]-4-methyl-1,1-bis(oxidanylidene)-1,2-thiazol-3-amine

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PDB entries

Showing all 1 items

PDB-5ebv:
Crystal structure of acetyltransferase Eis from Mycobacterium tuberculosis in complex with inhibitor 11c and CoA

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