BioLiP

PDB

BioLiP

PDB CCD ID:

KMG

Number of entries in BioLiP:

Chemical formula:

C12 H17 N3 O2 S

InChI:

InChI=1S/C12H17N3O2S/c1-3-4-7-18(16,17)15-10-5-6-12-11(8-10)9(2)13-14-12/h5-6,8,15H,3-4,7H2,1-2H3,(H,13,14)

InChIKey:

KOCNIUOZWPMKDF-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	CCCCS(=O)(=O)Nc1ccc2c(c1)c([nH]n2)C
CACTVS 3.385	CCCC[S](=O)(=O)Nc1ccc2n[nH]c(C)c2c1
ACDLabs 12.01	Cc2c1c(ccc(c1)NS(CCCC)(=O)=O)nn2

Name:

N-(3-methyl-2H-indazol-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).