BioLiP

PDB

BioLiP

PDB CCD ID:

X1Q

Number of entries in BioLiP:

Chemical formula:

C19 H21 N5

InChI:

InChI=1S/C19H21N5/c1-3-20-14-19-21-22-23-24(19)13-12-16-10-7-11-18(15(16)2)17-8-5-4-6-9-17/h4-13,20H,3,14H2,1-2H3/b13-12+

InChIKey:

WDSZHUIPBINVDD-OUKQBFOZSA-N

SMILES:

Software	SMILES
CACTVS 3.385 OpenEye OEToolkits 2.0.7	CCNCc1nnnn1/C=C/c2cccc(c2C)c3ccccc3
CACTVS 3.385 OpenEye OEToolkits 2.0.7	CCNCc1nnnn1C=Cc2cccc(c2C)c3ccccc3

Name:

~{N}-[[1-[(~{E})-2-(2-methyl-3-phenyl-phenyl)ethenyl]-1,2,3,4-tetrazol-5-yl]methyl]ethanamine

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).