BioLiP

PDB

BioLiP

PDB CCD ID:

UM5

Number of entries in BioLiP:

Chemical formula:

C18 H19 N5 O2

InChI:

InChI=1S/C18H19N5O2/c1-3-19-18(24)13-7-8-17(25-12-14-6-4-5-9-20-14)15(10-13)16-11-23(2)22-21-16/h4-11H,3,12H2,1-2H3,(H,19,24)

InChIKey:

PXCVJESJJFPBNT-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCNC(=O)c1ccc(OCc2ccccn2)c(c1)c3cn(C)nn3
OpenEye OEToolkits 2.0.7	CCNC(=O)c1ccc(c(c1)c2cn(nn2)C)OCc3ccccn3

Name:

N-ethyl-3-(1-methyl-1H-1,2,3-triazol-4-yl)-4-(pyridin-2-ylmethoxy)benzamide;
~{N}-ethyl-3-(1-methyl-1,2,3-triazol-4-yl)-4-(pyridin-2-ylmethoxy)benzamide

ChEMBL:

CHEMBL4853894

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).