BioLiP

PDB

BioLiP

PDB CCD ID:

O4D

Number of entries in BioLiP:

Chemical formula:

C21 H28 N6 O2

InChI:

InChI=1S/C21H28N6O2/c1-16-14-17(2)23-20-19(16)21(26-8-3-4-9-26)24-27(20)15-18(28)22-6-5-7-25-10-12-29-13-11-25/h3-4,8-9,14H,5-7,10-13,15H2,1-2H3,(H,22,28)

InChIKey:

AZMBNAXBTVHIKQ-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	c2(c3c(n(CC(NCCCN1CCOCC1)=O)n2)nc(cc3C)C)n4cccc4
CACTVS 3.385	Cc1cc(C)c2c(n1)n(CC(=O)NCCCN3CCOCC3)nc2n4cccc4
OpenEye OEToolkits 2.0.7	Cc1cc(nc2c1c(nn2CC(=O)NCCCN3CCOCC3)n4cccc4)C

Name:

2-[4,6-dimethyl-3-(1H-pyrrol-1-yl)-1H-pyrazolo[3,4-b]pyridin-1-yl]-N-[3-(morpholin-4-yl)propyl]acetamide

ZINC:

ZINC000020992666

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).