BioLiP

PDB

BioLiP

PDB CCD ID:

55H

Number of entries in BioLiP:

Chemical formula:

C14 H9 N5 O S

InChI:

InChI=1S/C14H9N5OS/c20-11-4-3-9-12(18-19-13(9)17-11)10-7-16-14(21-10)8-2-1-5-15-6-8/h1-7H,(H2,17,18,19,20)

InChIKey:

JCIZDZAGSUATFA-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	O=C1Nc2n[nH]c(c3sc(nc3)c4cccnc4)c2C=C1
OpenEye OEToolkits 1.9.2	c1cc(cnc1)c2ncc(s2)c3c4c(n[nH]3)NC(=O)C=C4
ACDLabs 12.01	O=C1Nc4c(C=C1)c(c3sc(c2cnccc2)nc3)nn4

Name:

3-[2-(pyridin-3-yl)-1,3-thiazol-5-yl]-2,7-dihydro-6H-pyrazolo[3,4-b]pyridin-6-one

ChEMBL:

CHEMBL3759063

ZINC:

ZINC000263620587

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).