BioLiP

PDB

BioLiP

PDB CCD ID:

A1A59

Number of entries in BioLiP:

Chemical formula:

C21 H30 N4 O

InChI:

InChI=1S/C21H30N4O/c1-3-25-13-16(15-5-6-15)18-17(23(2)22-19(18)20(25)26)14-24-11-9-21(10-12-24)7-4-8-21/h13,15H,3-12,14H2,1-2H3

InChIKey:

ASAIHTZSRMFCDC-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCN1C=C(C2CC2)c3c(CN4CCC5(CCC5)CC4)n(C)nc3C1=O
ACDLabs 14.52	CCN1C=C(c2c(CN3CCC4(CCC4)CC3)n(C)nc2C1=O)C1CC1
OpenEye OEToolkits 2.0.7	CCN1C=C(c2c(n(nc2C1=O)C)CN3CCC4(CCC4)CC3)C5CC5

Name:

3-[(7-azaspiro[3.5]nonan-7-yl)methyl]-4-cyclopropyl-6-ethyl-2-methyl-2,6-dihydro-7H-pyrazolo[3,4-c]pyridin-7-one

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).