BioLiP

PDB

BioLiP

PDB CCD ID:

4VB

Number of entries in BioLiP:

Chemical formula:

C16 H15 N5 O

InChI:

InChI=1S/C16H15N5O/c22-15-9-12(3-7-18-15)21-8-4-14-13(10-21)16(20-19-14)11-1-5-17-6-2-11/h1-3,5-7,9H,4,8,10H2,(H,18,22)(H,19,20)

InChIKey:

ALNKCGBLFMOHAW-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	c4(c1ccncc1)c3CN(C=2C=CNC(C=2)=O)CCc3nn4
CACTVS 3.385	O=C1NC=CC(=C1)N2CCc3n[nH]c(c4ccncc4)c3C2
OpenEye OEToolkits 1.9.2	c1cnccc1c2c3c(n[nH]2)CCN(C3)C4=CC(=O)NC=C4

Name:

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

ChEMBL:

CHEMBL3604856

ZINC:

ZINC000263620240

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).