SEQ2FUN

BioLiP

PDB CCD ID: XAF
Number of entries in BioLiP: 1
Chemical formula: C23 H20 F N3 O3 S
InChI: InChI=1S/C23H20FN3O3S/c1-15-3-2-4-22(26-15)23-20(14-25-27-23)17-7-10-21(24)19(13-17)16-5-8-18(9-6-16)31(29,30)12-11-28/h2-10,13-14,28H,11-12H2,1H3,(H,25,27)
InChIKey: IFQCNLVDAWIXAR-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6Cc1cccc(n1)c2c(c[nH]n2)c3ccc(c(c3)c4ccc(cc4)S(=O)(=O)CCO)F
CACTVS 3.385Cc1cccc(n1)c2n[nH]cc2c3ccc(F)c(c3)c4ccc(cc4)[S](=O)(=O)CCO
Name:2-[4-[2-fluoranyl-5-[3-(6-methylpyridin-2-yl)-1~{H}-pyrazol-4-yl]phenyl]phenyl]sulfonylethanol
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).