BioLiP

PDB

BioLiP

PDB CCD ID:

ZG1

Number of entries in BioLiP:

Chemical formula:

C21 H27 N7 O3

InChI:

InChI=1S/C21H27N7O3/c1-2-28-20-15(13-23-28)19(24-14-5-9-30-10-6-14)16(12-22-20)21-25-17(26-31-21)11-18(29)27-7-3-4-8-27/h12-14H,2-11H2,1H3,(H,22,24)

InChIKey:

WVSSDMGQAQMULY-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.0	CCn1c2c(cn1)c(c(cn2)c3nc(no3)CC(=O)N4CCCC4)NC5CCOCC5
CACTVS 3.370	CCn1ncc2c(NC3CCOCC3)c(cnc12)c4onc(CC(=O)N5CCCC5)n4
ACDLabs 12.01	O=C(N1CCCC1)Cc2nc(on2)c4c(NC3CCOCC3)c5cnn(c5nc4)CC

Name:

1-ethyl-5-[3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,2,4-oxadiazol-5-yl]-N-(tetrahydro-2H-pyran-4-yl)-1H-pyrazolo[3,4-b]pyridin-4-amine

ZINC:

ZINC000038906537

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).