BioLiP

PDB

BioLiP

PDB CCD ID:

A1C9V

Number of entries in BioLiP:

Chemical formula:

C16 H14 N4 S

InChI:

InChI=1S/C16H14N4S/c1-10(2)11-4-5-13-14(8-11)21-16(19-13)12-9-18-20-7-3-6-17-15(12)20/h3-10H,1-2H3

InChIKey:

HCYJQCVFHNLVBV-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	CC(C)c1ccc2c(c1)sc(n2)c3cnn4c3nccc4
CACTVS 3.385	CC(C)c1ccc2nc(sc2c1)c3cnn4cccnc34
ACDLabs 14.52	CC(C)c1ccc2nc(sc2c1)c1cnn2cccnc21

Name:

(8S)-3-[6-(propan-2-yl)-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).