SEQ2FUN

BioLiP

PDB CCD ID: WMR
Number of entries in BioLiP: 1
Chemical formula: C15 H22 N4 S
InChI: InChI=1S/C15H22N4S/c1-4-5-6-11-10-8-20-15(2,3)7-9(10)12-13(16)18-19-14(12)17-11/h4-8H2,1-3H3,(H3,16,17,18,19)
InChIKey: MPWCUTPIYOWTII-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CCCCc1c2c(c3c(n[nH]c3n1)N)CC(SC2)(C)C
CACTVS 3.385CCCCc1nc2[nH]nc(N)c2c3CC(C)(C)SCc13
Name:5-butyl-8,8-dimethyl-3,6,8,9-tetrahydropyrazolo[3,4-b]thiopyrano[4,3-d]pyridin-1-amine
ChEMBL: CHEMBL1502265
ZINC: ZINC000006564525
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).