BioLiP

PDB

BioLiP

PDB CCD ID:

A1IMI

Number of entries in BioLiP:

Chemical formula:

C30 H35 N6 O2

InChI:

InChI=1S/C30H34N6O2/c1-20-5-6-24(17-26(20)19-31)7-10-29-32-27-18-25(30-21(2)33-38-22(30)3)8-9-28(27)36(29)16-13-34-11-14-35(15-12-34)23(4)37/h5-6,8-9,17-18H,7,10-16H2,1-4H3/p+1

InChIKey:

MBOHTEXMGONSHT-UHFFFAOYSA-O

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1ccc(cc1C#N)CCc2nc3cc(ccc3n2CC[NH+]4CCN(CC4)C(=O)C)c5c(noc5C)C
CACTVS 3.385	CC(=O)N1CC[NH+](CC1)CCn2c(CCc3ccc(C)c(c3)C#N)nc4cc(ccc24)c5c(C)onc5C

Name:

5-[2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[2-(4-ethanoylpiperazin-1-ium-1-yl)ethyl]benzimidazol-2-yl]ethyl]-2-methyl-benzenecarbonitrile

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).