SEQ2FUN

BioLiP

PDB CCD ID: D9I
Number of entries in BioLiP: 1
Chemical formula: C16 H19 N3 O6 S2
InChI: InChI=1S/C16H19N3O6S2/c1-3-25-15(22)14-10(2)18-16(26-14)19(9-8-13(20)21)11-4-6-12(7-5-11)27(17,23)24/h4-7H,3,8-9H2,1-2H3,(H,20,21)(H2,17,23,24)
InChIKey: OEIHDHZLMSNYJC-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCOC(=O)c1c(nc(s1)N(CCC(=O)O)c2ccc(cc2)S(=O)(=O)N)C
CACTVS 3.385CCOC(=O)c1sc(nc1C)N(CCC(O)=O)c2ccc(cc2)[S](N)(=O)=O
Name:3-[(5-ethoxycarbonyl-4-methyl-1,3-thiazol-2-yl)-(4-sulfamoylphenyl)amino]propanoic acid
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).