BioLiP

PDB

BioLiP

PDB CCD ID:

HVZ

Number of entries in BioLiP:

Chemical formula:

C14 H17 Cl N4 O3 S

InChI:

InChI=1S/C14H17ClN4O3S/c1-14(2,23(21)22)13(20)16-7-12-9-19(18-17-12)8-10-3-5-11(15)6-4-10/h3-6,9,23H,7-8H2,1-2H3,(H,16,20)

InChIKey:

WWIJWVXKLYGOJA-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	CC(C)(C(=O)NCc1cn(nn1)Cc2ccc(cc2)Cl)S(=O)=O
CACTVS 3.385	CC(C)(C(=O)NCc1cn(Cc2ccc(Cl)cc2)nn1)[SH](=O)=O

Name:

~{N}-[[1-[(4-chlorophenyl)methyl]-1,2,3-triazol-4-yl]methyl]-2-hydrosulfonyl-2-methyl-propanamide

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).