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- ChemComp-OF6: 1-[2-(3-chlorophenyl)-1,3-thiazol-4-yl]-~{N}-methyl-methanamine -

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Basic information

EntryDatabase: PDB chemical components / ID: OF6
NameName: 1-[2-(3-chlorophenyl)-1,3-thiazol-4-yl]-~{N}-methyl-methanamine
Synonyms: 1-(2-(3-chlorophenyl)thiazol-4-yl)-N-methylmethanamine

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Chemical information

Composition
Formula: C11H11ClN2S / Number of atoms: 26 / Formula weight: 238.736 / Formal charge: 0
Others

8az9
PDB Unreleased entry

Type: non-polymer / PDB classification: HETAIN / Three letter code: OF6 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8AZ9
History
Create componentSep 6, 2022
Initial releaseNov 23, 2022
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 3.385CNCc1csc(n1)c2cccc(Cl)c2
OpenEye OEToolkits 3.1.0.0CNCc1csc(n1)c2cccc(c2)Cl

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SMILES CANONICAL

CACTVS 3.385CNCc1csc(n1)c2cccc(Cl)c2
OpenEye OEToolkits 3.1.0.0CNCc1csc(n1)c2cccc(c2)Cl

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InChI

InChI 1.06InChI=1S/C11H11ClN2S/c1-13-6-10-7-15-11(14-10)8-3-2-4-9(12)5-8/h2-5,7,13H,6H2,1H3

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InChIKey

InChI 1.06YHQACXKNKUPSSA-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-8crm:
Crystal structure of N-terminal SARS-CoV-2 nsp1 in complex with fragment hit 11C6 refined against anomalous diffraction data

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