BioLiP

PDB

BioLiP

PDB CCD ID:

KHR

Number of entries in BioLiP:

Chemical formula:

C21 H20 F N5 O4 S

InChI:

InChI=1S/C21H20FN5O4S/c1-13-10-19(24-12-15-6-8-23-9-7-15)27-21(25-13)20(14(2)26-27)16-4-5-17(30-3)18(11-16)31-32(22,28)29/h4-11,24H,12H2,1-3H3

InChIKey:

GIEBWLKAVFAUAV-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COc1ccc(cc1O[S](F)(=O)=O)c2c(C)nn3c(NCc4ccncc4)cc(C)nc23
OpenEye OEToolkits 2.0.7	Cc1cc(n2c(n1)c(c(n2)C)c3ccc(c(c3)OS(=O)(=O)F)OC)NCc4ccncc4

Name:

3-(3-fluorosulfonyloxy-4-methoxy-phenyl)-2,5-dimethyl-7-(pyridin-4-ylmethylamino)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).