SEQ2FUN

BioLiP

PDB CCD ID: 84I
Number of entries in BioLiP: 4
Chemical formula: C16 H16 Cl N O4 S2
InChI: InChI=1S/C16H16ClNO4S2/c1-22-16(19)12-9-15(24(18,20)21)14(10-13(12)17)23-8-7-11-5-3-2-4-6-11/h2-6,9-10H,7-8H2,1H3,(H2,18,20,21)
InChIKey: KICJCRSMGGMWMV-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7COC(=O)c1cc(c(cc1Cl)SCCc2ccccc2)S(=O)(=O)N
CACTVS 3.385COC(=O)c1cc(c(SCCc2ccccc2)cc1Cl)[S](N)(=O)=O
Name:methyl 2-chloranyl-4-(2-phenylethylsulfanyl)-5-sulfamoyl-benzoate
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).