SEQ2FUN

BioLiP

PDB CCD ID: A1DAY
Number of entries in BioLiP: 1
Chemical formula: C17 H16 N4 S
InChI: InChI=1S/C17H16N4S/c1-2-3-5-12-6-7-14-15(10-12)22-17(20-14)13-11-19-21-9-4-8-18-16(13)21/h4,6-11H,2-3,5H2,1H3
InChIKey: MPHXQBLGFPDSDO-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCCCc1ccc2nc(sc2c1)c3cnn4cccnc34
ACDLabs 14.52CCCCc1ccc2nc(sc2c1)c1cnn2cccnc21
OpenEye OEToolkits 3.1.0.0CCCCc1ccc2c(c1)sc(n2)c3cnn4c3nccc4
Name:(8S)-3-(6-butyl-1,3-benzothiazol-2-yl)pyrazolo[1,5-a]pyrimidine
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).