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- ChemComp-LTK: ~{N}-[3-(aminomethyl)phenyl]-5-chloranyl-3-methyl-1-benzothiophen... -

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Basic information

EntryDatabase: PDB chemical components / ID: LTK
NameName: ~{N}-[3-(aminomethyl)phenyl]-5-chloranyl-3-methyl-1-benzothiophene-2-sulfonamide

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Chemical information

Composition
Formula: C16H15ClN2O2S2 / Number of atoms: 38 / Formula weight: 366.886 / Formal charge: 0
Others

6sql

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: LTK / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6SQL
History
Create componentSep 4, 2019
Initial releaseApr 22, 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 3.385Cc1c2cc(Cl)ccc2sc1[S](=O)(=O)Nc3cccc(CN)c3
OpenEye OEToolkits 2.0.7Cc1c2cc(ccc2sc1S(=O)(=O)Nc3cccc(c3)CN)Cl

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SMILES CANONICAL

CACTVS 3.385Cc1c2cc(Cl)ccc2sc1[S](=O)(=O)Nc3cccc(CN)c3
OpenEye OEToolkits 2.0.7Cc1c2cc(ccc2sc1S(=O)(=O)Nc3cccc(c3)CN)Cl

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InChI

InChI 1.03InChI=1S/C16H15ClN2O2S2/c1-10-14-8-12(17)5-6-15(14)22-16(10)23(20,21)19-13-4-2-3-11(7-13)9-18/h2-8,19H,9,18H2,1H3

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InChIKey

InChI 1.03OMVVAHZLDYMIPY-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-6sql:
Crystal structure of M. tuberculosis InhA in complex with NAD+ and N-(3-(aminomethyl)phenyl)-5-chloro-3-methylbenzo[b]thiophene-2-sulfonamide

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