BioLiP

PDB

BioLiP

PDB CCD ID:

S9K

Number of entries in BioLiP:

Chemical formula:

C20 H18 N4 O

InChI:

InChI=1S/C20H18N4O/c25-19-8-4-5-14-13-15(9-10-17(14)23-19)18-11-12-21-20(24-18)22-16-6-2-1-3-7-16/h1-3,6-7,9-13H,4-5,8H2,(H,23,25)(H,21,22,24)

InChIKey:

YJONEAMNBLRMKD-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	O=C1CCCc2cc(ccc2N1)c3ccnc(Nc4ccccc4)n3
OpenEye OEToolkits 2.0.7	c1ccc(cc1)Nc2nccc(n2)c3ccc4c(c3)CCCC(=O)N4

Name:

7-(2-phenylazanylpyrimidin-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).