BioLiP

PDB

BioLiP

PDB CCD ID:

A1EMX

Number of entries in BioLiP:

Chemical formula:

C20 H18 N4 O

InChI:

InChI=1S/C20H18N4O/c1-11-4-5-18(25)12(2)19(11)15-6-14-7-17(24-20(14)23-8-15)16-9-21-13(3)22-10-16/h4-10,25H,1-3H3,(H,23,24)

InChIKey:

CNUXOQDACVPLIG-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cc1ccc(O)c(C)c1c2cnc3[nH]c(cc3c2)c4cnc(C)nc4
OpenEye OEToolkits 2.0.7	Cc1ccc(c(c1c2cc3cc([nH]c3nc2)c4cnc(nc4)C)C)O

Name:

2,4-dimethyl-3-[2-(2-methylpyrimidin-5-yl)-1~{H}-pyrrolo[2,3-b]pyridin-5-yl]phenol

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).