BioLiP

PDB

BioLiP

PDB CCD ID:

T1H

Number of entries in BioLiP:

Chemical formula:

C21 H30 N10 O

InChI:

InChI=1S/C21H30N10O/c1-22-21(23-2)26-15-6-8-31(9-7-15)13-19(32)24-11-14-4-5-16-17(10-14)28-20(27-16)18-12-25-29-30(18)3/h4-5,10,12,15H,6-9,11,13H2,1-3H3,(H,24,32)(H,27,28)(H2,22,23,26)

InChIKey:

XYBFHCJJYZWQNI-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CN/C(=N\C)/NC1CCN(CC1)CC(=O)NCc2ccc3c(c2)nc([nH]3)c4cnnn4C
OpenEye OEToolkits 2.0.7	CNC(=NC)NC1CCN(CC1)CC(=O)NCc2ccc3c(c2)nc([nH]3)c4cnnn4C
CACTVS 3.385	CNC(NC1CCN(CC1)CC(=O)NCc2ccc3[nH]c(nc3c2)c4cnnn4C)=NC

Name:

2-[4-[[(~{E})-~{N},~{N}'-dimethylcarbamimidoyl]amino]piperidin-1-yl]-~{N}-[[2-(3-methyl-1,2,3-triazol-4-yl)-1~{H}-benzimidazol-5-yl]methyl]ethanamide

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).