BioLiP

PDB

BioLiP

PDB CCD ID:

A1JDL

Number of entries in BioLiP:

Chemical formula:

C17 H26 N2 O3 S2

InChI:

InChI=1S/C17H26N2O3S2/c1-2-3-11-19-17(20)13-9-10-15(16(12-13)24(18,21)22)23-14-7-5-4-6-8-14/h9-10,12,14H,2-8,11H2,1H3,(H,19,20)(H2,18,21,22)

InChIKey:

ISNDLQJTGIKBAT-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCCCNC(=O)c1ccc(SC2CCCCC2)c(c1)[S](N)(=O)=O
OpenEye OEToolkits 2.0.7	CCCCNC(=O)c1ccc(c(c1)S(=O)(=O)N)SC2CCCCC2

Name:

~{N}-butyl-4-cyclohexylsulfanyl-3-sulfamoyl-benzamide

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).