BioLiP

PDB

BioLiP

PDB CCD ID:

A1A3O

Number of entries in BioLiP:

Chemical formula:

C24 H21 N5 O3

InChI:

InChI=1S/C24H21N5O3/c30-24(21-8-4-10-28-17-25-16-23(21)28)27-13-11-26(12-14-27)22-9-2-1-7-20(22)18-5-3-6-19(15-18)29(31)32/h1-10,15-17H,11-14H2

InChIKey:

RAJYUQUPQDWVAH-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	[O-][N+](=O)c1cccc(c1)c2ccccc2N3CCN(CC3)C(=O)c4cccn5cncc45
ACDLabs 14.52	O=C(c1cccn2cncc21)N1CCN(CC1)c1ccccc1c1cccc(c1)[N+]([O-])=O
OpenEye OEToolkits 2.0.7	c1ccc(c(c1)c2cccc(c2)[N+](=O)[O-])N3CCN(CC3)C(=O)c4cccn5c4cnc5

Name:

[(4R)-imidazo[1,5-a]pyridin-8-yl]{4-[(1M)-3'-nitro[1,1'-biphenyl]-2-yl]piperazin-1-yl}methanone

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).