BioLiP

PDB

BioLiP

PDB CCD ID:

O6G

Number of entries in BioLiP:

Chemical formula:

C14 H17 N3 O2 S

InChI:

InChI=1S/C14H17N3O2S/c1-3-4-7-20(18,19)17-11-5-6-13-12(8-11)10(2)14(9-15)16-13/h5-6,8,16-17H,3-4,7H2,1-2H3

InChIKey:

NYTQGHHTLNYRJR-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCCC[S](=O)(=O)Nc1ccc2[nH]c(C#N)c(C)c2c1
ACDLabs 12.01	c2(cc1c(C)c(C#N)nc1cc2)NS(CCCC)(=O)=O
OpenEye OEToolkits 2.0.7	CCCCS(=O)(=O)Nc1ccc2c(c1)c(c([nH]2)C#N)C

Name:

N-(2-cyano-3-methyl-1H-indol-5-yl)butane-1-sulfonamide

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).