BioLiP

PDB

BioLiP

PDB CCD ID:

A8D

Number of entries in BioLiP:

Chemical formula:

C11 H12 N2 O4 S

InChI:

InChI=1S/C11H12N2O4S/c1-17-8-3-4-9-7(5-8)6-10(12-9)11(14)13-18(2,15)16/h3-6,12H,1-2H3,(H,13,14)

InChIKey:

DXGOZIMONBKDBI-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COc1ccc2[nH]c(cc2c1)C(=O)N[S](C)(=O)=O
ACDLabs 12.01	COc1ccc2nc(cc2c1)C(=O)NS(C)(=O)=O
OpenEye OEToolkits 1.7.6	COc1ccc2c(c1)cc([nH]2)C(=O)NS(=O)(=O)C

Name:

5-methoxy-N-(methylsulfonyl)-1H-indole-2-carboxamide

ZINC:

ZINC000145670364

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).