BioLiP

PDB

BioLiP

PDB CCD ID:

A1IEP

Number of entries in BioLiP:

Chemical formula:

C11 H15 Cl N2 O3 S

InChI:

InChI=1S/C11H15ClN2O3S/c1-2-3-6-14-11(15)8-4-5-9(12)10(7-8)18(13,16)17/h4-5,7H,2-3,6H2,1H3,(H,14,15)(H2,13,16,17)

InChIKey:

PCJFYFWNCCTWNI-UHFFFAOYSA-N

SMILES:

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

Name:

~{N}-butyl-4-chloranyl-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).