BioLiP

PDB

BioLiP

PDB CCD ID:

KTQ

Number of entries in BioLiP:

Chemical formula:

C22 H20 N4 O3

InChI:

InChI=1S/C22H20N4O3/c1-29-19-11-5-16(6-12-19)13-14-23-22-21(24-20-4-2-3-15-25(20)22)17-7-9-18(10-8-17)26(27)28/h2-12,15,23H,13-14H2,1H3

InChIKey:

YJYNKUFASFWVSL-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COc1ccc(CCNc2n3ccccc3nc2c4ccc(cc4)[N+]([O-])=O)cc1
OpenEye OEToolkits 2.0.7	COc1ccc(cc1)CCNc2c(nc3n2cccc3)c4ccc(cc4)[N+](=O)[O-]

Name:

~{N}-[2-(4-methoxyphenyl)ethyl]-2-(4-nitrophenyl)imidazo[1,2-a]pyridin-3-amine

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).