SEQ2FUN

BioLiP

PDB CCD ID: A1AIL
Number of entries in BioLiP: 2
Chemical formula: C17 H14 Br N3 O2 S
InChI: InChI=1S/C17H14BrN3O2S/c18-16-19-20-17(24-9-15(22)23)21(16)14-8-7-11(10-5-6-10)12-3-1-2-4-13(12)14/h1-4,7-8,10H,5-6,9H2,(H,22,23)
InChIKey: FGQFOYHRJSUHMR-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385OC(=O)CSc1nnc(Br)n1c2ccc(C3CC3)c4ccccc24
OpenEye OEToolkits 2.0.7c1ccc2c(c1)c(ccc2n3c(nnc3Br)SCC(=O)O)C4CC4
ACDLabs 12.01O=C(O)CSc1nnc(Br)n1c1ccc(C2CC2)c2ccccc12
Name:lesinurad;
{[(4M)-5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetic 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).