BioLiP

PDB

BioLiP

PDB CCD ID:

57X

Number of entries in BioLiP:

Chemical formula:

C17 H15 N5 O S

InChI:

InChI=1S/C17H15N5OS/c1-2-8-22-14(23)6-5-12-15(20-21-16(12)22)13-10-19-17(24-13)11-4-3-7-18-9-11/h3-7,9-10H,2,8H2,1H3,(H,20,21)

InChIKey:

VOOCDNWLHBWIJZ-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCCN1C(=O)C=Cc2c1[nH]nc2c3sc(nc3)c4cccnc4
ACDLabs 12.01	C=1C(N(c2c(C=1)c(nn2)c4sc(c3cccnc3)nc4)CCC)=O
OpenEye OEToolkits 1.9.2	CCCN1c2c(c(n[nH]2)c3cnc(s3)c4cccnc4)C=CC1=O

Name:

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

ChEMBL:

CHEMBL3810359

ZINC:

ZINC000205861192

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).