BioLiP

PDB

BioLiP

PDB CCD ID:

A1LZF

Number of entries in BioLiP:

Chemical formula:

C23 H26 N6 O

InChI:

InChI=1S/C23H26N6O/c1-26-15-19(21-9-10-27(2)24-21)22-20(23(26)30)16-29(25-22)14-18-8-11-28(13-18)12-17-6-4-3-5-7-17/h3-7,9-10,15-16,18H,8,11-14H2,1-2H3/t18-/m0/s1

InChIKey:

VXGZVULSEFHJSP-SFHVURJKSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cn1ccc(n1)C2=CN(C)C(=O)c3cn(C[CH]4CCN(C4)Cc5ccccc5)nc23
OpenEye OEToolkits 2.0.7	Cn1ccc(n1)C2=CN(C(=O)c3c2nn(c3)CC4CCN(C4)Cc5ccccc5)C
OpenEye OEToolkits 2.0.7	Cn1ccc(n1)C2=CN(C(=O)c3c2nn(c3)C[C@H]4CCN(C4)Cc5ccccc5)C
CACTVS 3.385	Cn1ccc(n1)C2=CN(C)C(=O)c3cn(C[C@H]4CCN(C4)Cc5ccccc5)nc23

Name:

2-{[(3S)-1-benzylpyrrolidin-3-yl]methyl}-5-methyl-7-(1-methylpyrazol-3-yl)pyrazolo[4,3-c]pyridin-4-one

ChEMBL:

CHEMBL5584185

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).