SEQ2FUN

BioLiP

PDB CCD ID: QLL
Number of entries in BioLiP: 1
Chemical formula: C20 H18 N4 O2 S2
InChI: InChI=1S/C20H18N4O2S2/c1-27-17-10-21-20(22-19(17)25)28-12-15-18-14(23-24-15)8-5-9-16(18)26-11-13-6-3-2-4-7-13/h2-10H,11-12H2,1H3,(H,23,24)(H,21,22,25)
InChIKey: WPFAYHFCRNQLGD-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CSc1cnc(SCc2n[nH]c3cccc(OCc4ccccc4)c23)nc1O
OpenEye OEToolkits 2.0.7CSc1cnc(nc1O)SCc2c3c(cccc3OCc4ccccc4)[nH]n2
ACDLabs 12.01Oc1nc(ncc1SC)SCc1n[NH]c2cccc(OCc3ccccc3)c21
Name:2-({[4-(benzyloxy)-1H-indazol-3-yl]methyl}sulfanyl)-5-(methylsulfanyl)pyrimidin-4-ol
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).