BioLiP

PDB

BioLiP

PDB CCD ID:

TKR

Number of entries in BioLiP:

Chemical formula:

C14 H21 N5 O6 S

InChI:

InChI=1S/C14H21N5O6S/c15-26(23,24)12-3-1-10(2-4-12)5-6-16-13(20)8-19-7-11(17-18-19)9-25-14(21)22/h1-4,11,17-18H,5-9H2,(H,16,20)(H,21,22)(H2,15,23,24)

InChIKey:

UIIITLOQDCCDMB-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc(ccc1CCNC(=O)CN2CC(NN2)COC(=O)O)S(=O)(=O)N
CACTVS 3.385	N[S](=O)(=O)c1ccc(CCNC(=O)CN2CC(COC(O)=O)NN2)cc1

Name:

[1-[2-oxidanylidene-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl]-1,2,3-triazolidin-4-yl]methyl hydrogen carbonate

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).