BioLiP

PDB

BioLiP

PDB CCD ID:

4V8

Number of entries in BioLiP:

Chemical formula:

C23 H21 N5 O

InChI:

InChI=1S/C23H21N5O/c29-22-14-19(8-12-28(22)15-17-4-2-1-3-5-17)27-13-9-21-20(16-27)23(26-25-21)18-6-10-24-11-7-18/h1-8,10-12,14H,9,13,15-16H2,(H,25,26)

InChIKey:

IKCMXTMBGDOSIP-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.9.2	c1ccc(cc1)CN2C=CC(=CC2=O)N3CCc4c(c([nH]n4)c5ccncc5)C3
ACDLabs 12.01	c5(c1ccncc1)c4CN(C=2C=CN(C(C=2)=O)Cc3ccccc3)CCc4nn5
CACTVS 3.385	O=C1C=C(C=CN1Cc2ccccc2)N3CCc4n[nH]c(c5ccncc5)c4C3

Name:

1-benzyl-4-[3-(pyridin-4-yl)-2,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]pyridin-2(1H)-one

ChEMBL:

CHEMBL3604847

ZINC:

ZINC000263620553

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).