BioLiP

PDB

BioLiP

PDB CCD ID:

A1BXW

Number of entries in BioLiP:

Chemical formula:

C22 H21 N3 O2

InChI:

InChI=1S/C22H21N3O2/c1-25-19-11-12-23-22(24-15-7-6-8-16(13-15)26-2)18(19)14-20(25)17-9-4-5-10-21(17)27-3/h4-14H,1-3H3,(H,23,24)

InChIKey:

UQASDSGYXMMHAO-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COc1cccc(Nc2nccc3n(C)c(cc23)c4ccccc4OC)c1
ACDLabs 14.52	COc1cccc(c1)Nc1nccc2c1cc(c1ccccc1OC)n2C
OpenEye OEToolkits 3.1.0.0	Cn1c2ccnc(c2cc1c3ccccc3OC)Nc4cccc(c4)OC

Name:

(2P)-2-(2-methoxyphenyl)-N-(3-methoxyphenyl)-1-methyl-1H-pyrrolo[3,2-c]pyridin-4-amine

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).