BioLiP

PDB

BioLiP

PDB CCD ID:

Q60

Number of entries in BioLiP:

Chemical formula:

C19 H22 N6 O

InChI:

InChI=1S/C19H22N6O/c1-24-15-18(22-23-24)13-21-19(26)25(14-17-8-5-10-20-12-17)11-9-16-6-3-2-4-7-16/h2-8,10,12,15H,9,11,13-14H2,1H3,(H,21,26)

InChIKey:

MVIBTDJAVWEOEZ-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cn1cc(CNC(=O)N(CCc2ccccc2)Cc3cccnc3)nn1
ACDLabs 12.01	Cn1cc(CNC(=O)N(Cc2cccnc2)CCc2ccccc2)nn1
OpenEye OEToolkits 2.0.7	Cn1cc(nn1)CNC(=O)N(CCc2ccccc2)Cc3cccnc3

Name:

N'-[(1-methyl-1H-1,2,3-triazol-4-yl)methyl]-N-(2-phenylethyl)-N-[(pyridin-3-yl)methyl]urea

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).