BioLiP

PDB

BioLiP

PDB CCD ID:

A1D85

Number of entries in BioLiP:

Chemical formula:

C25 H29 N5 O2

InChI:

InChI=1S/C25H29N5O2/c1-15-4-5-21(31)16(2)23(15)19-12-18(13-20(24(19)26)25(27)32)17-6-8-29-22(14-17)30-10-3-7-28-9-11-30/h4-6,8,12-14,28,31H,3,7,9-11,26H2,1-2H3,(H2,27,32)

InChIKey:

CKVRYWYZRXYQOU-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cc1ccc(O)c(C)c1c2cc(cc(C(N)=O)c2N)c3ccnc(c3)N4CCCNCC4
OpenEye OEToolkits 2.0.7	Cc1ccc(c(c1c2cc(cc(c2N)C(=O)N)c3ccnc(c3)N4CCCNCC4)C)O

Name:

2-azanyl-5-[2-(1,4-diazepan-1-yl)pyridin-4-yl]-3-(2,6-dimethyl-3-oxidanyl-phenyl)benzamide

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).