BioLiP

PDB

BioLiP

PDB CCD ID:

GIT

Number of entries in BioLiP:

Chemical formula:

C20 H20 N4 O3

InChI:

InChI=1S/C20H20N4O3/c1-15(25)13-24-18(19(22-23-24)17-10-6-3-7-11-17)14-27-20(26)21-12-16-8-4-2-5-9-16/h2-11H,12-14H2,1H3,(H,21,26)

InChIKey:

WXRQXWFHRZFFIN-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC(=O)Cn1c(c(nn1)c2ccccc2)COC(=O)NCc3ccccc3
ACDLabs 12.01	O=C(C)Cn1nnc(c2ccccc2)c1COC(=O)NCc1ccccc1
CACTVS 3.385	CC(=O)Cn1nnc(c1COC(=O)NCc2ccccc2)c3ccccc3

Name:

[1-(2-oxopropyl)-4-phenyl-1H-1,2,3-triazol-5-yl]methyl benzylcarbamate

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).