ChemComp-X0S: 2-chloro-N-methylbenzene-1-sulfonamide

Basic information

• Entry: Database: PDB chemical components / ID: X0S
• Name: Name: 2-chloro-N-methylbenzene-1-sulfonamide

Chemical information

Composition

Formula: C₇H₈ClNO₂S / Number of atoms: 20 / Formula weight: 205.662 / Formal charge: 0

Others

5s5m

Type: non-polymer / PDB classification: HETAIN / Three letter code: X0S / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5S5M

History

Create component	Nov 19, 2020
Initial release	Jun 30, 2021

• External links: UniChem / ChemSpider / Wikipedia search / Google search

Details

SMILES

• ACDLabs 12.01: c1c(S(NC)(=O)=O)c(Cl)ccc1
• CACTVS 3.385: CN[S](=O)(=O)c1ccccc1Cl
• OpenEye OEToolkits 2.0.7: CNS(=O)(=O)c1ccccc1Cl

SMILES CANONICAL

• CACTVS 3.385: CN[S](=O)(=O)c1ccccc1Cl
• OpenEye OEToolkits 2.0.7: CNS(=O)(=O)c1ccccc1Cl

InChI

• InChI 1.03: InChI=1S/C7H8ClNO2S/c1-9-12(10,11)7-5-3-2-4-6(7)8/h2-5,9H,1H3

InChIKey

• InChI 1.03: OSFAUZAAZLLTSW-UHFFFAOYSA-N

SYSTEMATIC NAME

• ACDLabs 12.01: 2-chloro-N-methylbenzene-1-sulfonamide
• OpenEye OEToolkits 2.0.7: 2-chloranyl-~{N}-methyl-benzenesulfonamide

PDB entries

Showing all 4 items

PDB-5s5m:
Tubulin-Z45527714-complex

PDB-7h37:
Group deposition for crystallographic fragment screening of Coxsackievirus A16 (G-10) 2A protease -- Crystal structure of Coxsackievirus A16 (G-10) 2A protease in complex with Z45527714 (A71EV2A-x0332)

PDB-7hge:
PanDDA analysis group deposition -- Crystal structure of HRP-2 PWWP domain in complex with Z45527714

PDB-7i28:
Group deposition for crystallographic fragment screening of the NS5 RNA-dependent RNA polymerase from Dengue virus serotype 2 -- Crystal structure of the NS5 RNA-dependent RNA polymerase from Dengue virus serotype 2 in complex with Z45527714 (DNV2_NS5A-x0153)