BioLiP

PDB

BioLiP

PDB CCD ID:

A1CQU

Number of entries in BioLiP:

Chemical formula:

C16 H20 Cl N5 O2

InChI:

InChI=1S/C16H20ClN5O2/c1-10-13-14(17)11(9-19-15(13)21(2)20-10)16(24)18-6-5-12(23)22-7-3-4-8-22/h9H,3-8H2,1-2H3,(H,18,24)

InChIKey:

ZZTUZSXNOWFVDG-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	Cc1c2c(c(cnc2n(n1)C)C(=O)NCCC(=O)N3CCCC3)Cl
CACTVS 3.385	Cn1nc(C)c2c(Cl)c(cnc12)C(=O)NCCC(=O)N3CCCC3
ACDLabs 14.52	O=C(CCNC(=O)c1cnc2c(c1Cl)c(C)nn2C)N1CCCC1

Name:

4-chloro-1,3-dimethyl-N-[3-oxo-3-(pyrrolidin-1-yl)propyl]-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).