BioLiP

PDB

BioLiP

PDB CCD ID:

A1H00

Number of entries in BioLiP:

Chemical formula:

C18 H19 N O6 S

InChI:

InChI=1S/C18H19NO6S/c1-11-7-12-8-13(5-6-15(12)19-11)25-26(20,21)14-9-16(22-2)18(24-4)17(10-14)23-3/h5-10,19H,1-4H3

InChIKey:

VOTVHPZHTCCWTA-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1cc2cc(ccc2[nH]1)OS(=O)(=O)c3cc(c(c(c3)OC)OC)OC
CACTVS 3.385	COc1cc(cc(OC)c1OC)[S](=O)(=O)Oc2ccc3[nH]c(C)cc3c2

Name:

(2-methyl-1~{H}-indol-5-yl) 3,4,5-trimethoxybenzenesulfonate

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).