BioLiP

PDB

BioLiP

PDB CCD ID:

XV8

Number of entries in BioLiP:

Chemical formula:

C22 H18 N4 O3

InChI:

InChI=1S/C22H18N4O3/c1-23-22(27)16-9-10-17(20(12-16)26(28)29)19-14-25(13-15-6-3-2-4-7-15)21-18(19)8-5-11-24-21/h2-12,14H,13H2,1H3,(H,23,27)

InChIKey:

RLABERRSBCGGQT-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CNC(=O)c1ccc(c2cn(Cc3ccccc3)c4ncccc24)c(c1)[N+]([O-])=O
OpenEye OEToolkits 2.0.7	CNC(=O)c1ccc(c(c1)[N+](=O)[O-])c2cn(c3c2cccn3)Cc4ccccc4
ACDLabs 12.01	CNC(=O)c1ccc(c2cn(Cc3ccccc3)c3ncccc32)c(c1)[N+]([O-])=O

Name:

(4M)-4-(1-benzyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-methyl-3-nitrobenzamide

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).