BioLiP

PDB

BioLiP

PDB CCD ID:

A1CQV

Number of entries in BioLiP:

Chemical formula:

C15 H14 Cl N5 O

InChI:

InChI=1S/C15H14ClN5O/c1-9-12-13(16)11(8-18-14(12)21(2)20-9)15(22)19-7-10-4-3-5-17-6-10/h3-6,8H,7H2,1-2H3,(H,19,22)

InChIKey:

KVCCRSZXQPYJDM-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	Cc1c2c(c(cnc2n(n1)C)C(=O)NCc3cccnc3)Cl
CACTVS 3.385	Cn1nc(C)c2c(Cl)c(cnc12)C(=O)NCc3cccnc3
ACDLabs 14.52	Clc1c(cnc2c1c(C)nn2C)C(=O)NCc1cccnc1

Name:

1,3-dimethyl-N-[(pyridin-3-yl)methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide

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).