BioLiP

PDB

BioLiP

PDB CCD ID:

Q5J

Number of entries in BioLiP:

Chemical formula:

C17 H16 N4 O2 S

InChI:

InChI=1S/C17H16N4O2S/c1-11-2-7-15(17-16(11)13(9-19)10-20-17)21-24(22,23)14-5-3-12(8-18)4-6-14/h2-7,10,20-21H,8,18H2,1H3

InChIKey:

YYJILEGPDDMZAV-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	c1c(c3c(c(c1)NS(=O)(=O)c2ccc(cc2)CN)ncc3C#N)C
CACTVS 3.385	Cc1ccc(N[S](=O)(=O)c2ccc(CN)cc2)c3[nH]cc(C#N)c13
OpenEye OEToolkits 2.0.7	Cc1ccc(c2c1c(c[nH]2)C#N)NS(=O)(=O)c3ccc(cc3)CN

Name:

4-(aminomethyl)-N-(3-cyano-4-methyl-1H-indol-7-yl)benzene-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).