BioLiP

PDB

BioLiP

PDB CCD ID:

S9H

Number of entries in BioLiP:

Chemical formula:

C21 H20 N4 O2

InChI:

InChI=1S/C21H20N4O2/c1-27-17-8-6-16(7-9-17)23-21-22-12-11-19(25-21)15-5-10-18-14(13-15)3-2-4-20(26)24-18/h5-13H,2-4H2,1H3,(H,24,26)(H,22,23,25)

InChIKey:

RJPKXYNMTYJNMH-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	COc1ccc(cc1)Nc2nccc(n2)c3ccc4c(c3)CCCC(=O)N4
CACTVS 3.385	COc1ccc(Nc2nccc(n2)c3ccc4NC(=O)CCCc4c3)cc1

Name:

7-[2-[(4-methoxyphenyl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-1-benzazepin-2-one

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).