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BioLiP E. coli GLASS GPCR-HGmod GPCR-RD GPCR-EXP Tara-3D TM-fold DECOYS POTENTIAL RW/RWplus EvoEF HPSF THE-DB ADDRESS Alpaca-Antibody CASP7 CASP8 CASP9 CASP10 CASP11 CASP12 CASP13 CASP14

BioLiP

PDB CCD ID: 4G9
Number of entries in BioLiP: 3
Chemical formula: C10 H12 Cl2 N2 O3 S
InChI: InChI=1S/C10H12Cl2N2O3S/c1-14(2)18(16,17)9-5-7(3-4-8(9)12)13-10(15)6-11/h3-5H,6H2,1-2H3,(H,13,15)
InChIKey: YEHYODCKTNLFQU-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2CN(C)S(=O)(=O)c1cc(ccc1Cl)NC(=O)CCl
CACTVS 3.385CN(C)[S](=O)(=O)c1cc(NC(=O)CCl)ccc1Cl
ACDLabs 12.01Clc1c(cc(cc1)NC(=O)CCl)S(=O)(N(C)C)=O
Name:2-chloro-N-[4-chloro-3-(dimethylsulfamoyl)phenyl]acetamide
ChEMBL: CHEMBL4210652
ZINC: ZINC000003885310

Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).
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