BioLiP

PDB

BioLiP

PDB CCD ID:

VY0

Number of entries in BioLiP:

Chemical formula:

C17 H19 N7 O

InChI:

InChI=1S/C17H19N7O/c25-16-13-10-14(24-23-13)21-15-11-6-2-3-7-12(11)20-17(22-15)19-9-5-1-4-8-18-16/h2-3,6-7,10H,1,4-5,8-9H2,(H,18,25)(H3,19,20,21,22,23,24)

InChIKey:

XBWKVZHZUZNMJE-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	O=C1NCCCCCNc2nc(Nc3cc1[nH]n3)c4ccccc4n2
OpenEye OEToolkits 2.0.7	c1ccc2c(c1)c3nc(n2)NCCCCCNC(=O)c4cc(n[nH]4)N3

Name:

macrocyclic inhibitor

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).