BioLiP

PDB

BioLiP

PDB CCD ID:

P3Y

Number of entries in BioLiP:

Chemical formula:

C22 H20 N4 O2

InChI:

InChI=1S/C22H20N4O2/c1-26(2)22(27)16-8-14(10-23-11-16)15-9-18-19(13-25-21(18)24-12-15)17-6-4-5-7-20(17)28-3/h4-13H,1-3H3,(H,24,25)

InChIKey:

GYQRHHQPEMOLKH-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.341	COc1ccccc1c2c[nH]c3ncc(cc23)c4cncc(c4)C(=O)N(C)C
ACDLabs 10.04	O=C(N(C)C)c4cc(c1cc2c(nc1)ncc2c3ccccc3OC)cnc4
OpenEye OEToolkits 1.5.0	CN(C)C(=O)c1cc(cnc1)c2cc3c(c[nH]c3nc2)c4ccccc4OC

Name:

5-[3-(2-METHOXYPHENYL)-1H-PYRROLO[2,3-B]PYRIDIN-5-YL]-N,N-DIMETHYLPYRIDINE-3-CARBOXAMIDE

ChEMBL:

CHEMBL1235103

DrugBank:

DB08350

ZINC:

ZINC000016052463

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).