BioLiP

PDB

BioLiP

PDB CCD ID:

A1IU7

Number of entries in BioLiP:

Chemical formula:

C16 H15 N3 O

InChI:

InChI=1S/C16H15N3O/c1-2-15(20)19-14-6-4-3-5-13(14)12-9-11-7-8-17-16(11)18-10-12/h3-10H,2H2,1H3,(H,17,18)(H,19,20)

InChIKey:

ZSLQYIORPJSVTD-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CCC(=O)Nc1ccccc1c2cc3cc[nH]c3nc2
CACTVS 3.385	CCC(=O)Nc1ccccc1c2cnc3[nH]ccc3c2

Name:

~{N}-[2-(1~{H}-pyrrolo[2,3-b]pyridin-5-yl)phenyl]propanamide

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).