BioLiP

PDB

BioLiP

PDB CCD ID:

6CI

Number of entries in BioLiP:

Chemical formula:

C22 H20 N4 O3

InChI:

InChI=1S/C22H20N4O3/c1-26(2)22(28)15-6-13(9-23-10-15)14-7-18-19(12-25-21(18)24-11-14)17-8-16(27)4-5-20(17)29-3/h4-12,27H,1-3H3,(H,24,25)

InChIKey:

LEFHTGQOJNMOKU-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COc1ccc(O)cc1c2c[nH]c3ncc(cc23)c4cncc(c4)C(=O)N(C)C
OpenEye OEToolkits 2.0.7	CN(C)C(=O)c1cc(cnc1)c2cc3c(c[nH]c3nc2)c4cc(ccc4OC)O

Name:

5-[3-(2-methoxy-5-oxidanyl-phenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethyl-pyridine-3-carboxamide

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).