BioLiP

PDB

BioLiP

PDB CCD ID:

A1AVL

Number of entries in BioLiP:

Chemical formula:

C16 H14 F2 N4 O7 S2

InChI:

InChI=1S/C16H14F2N4O7S2/c1-30(23,24)21-16-19-9-22(20-16)10-6-14(17)13(15(18)7-10)8-28-11-2-4-12(5-3-11)29-31(25,26)27/h2-7,9H,8H2,1H3,(H,20,21)(H,25,26,27)

InChIKey:

OBVUSHOELYWBEI-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CS(=O)(=O)Nc1ncn(n1)c2cc(c(c(c2)F)COc3ccc(cc3)OS(=O)(=O)O)F
CACTVS 3.385	C[S](=O)(=O)Nc1ncn(n1)c2cc(F)c(COc3ccc(O[S](O)(=O)=O)cc3)c(F)c2
ACDLabs 12.01	O=S(=O)(O)Oc1ccc(cc1)OCc1c(F)cc(cc1F)n1cnc(n1)NS(C)(=O)=O

Name:

4-({2,6-difluoro-4-[3-(methanesulfonamido)-1H-1,2,4-triazol-1-yl]phenyl}methoxy)phenyl hydrogen sulfate

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).