BioLiP

PDB

BioLiP

PDB CCD ID:

4A1

Number of entries in BioLiP:

Chemical formula:

C10 H13 N O4 S

InChI:

InChI=1S/C10H13NO4S/c1-2-7-16(14,15)11-9-6-4-3-5-8(9)10(12)13/h3-6,11H,2,7H2,1H3,(H,12,13)

InChIKey:

YEXKFOGSUASBRA-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=S(=O)(Nc1ccccc1C(=O)O)CCC
CACTVS 3.370	CCC[S](=O)(=O)Nc1ccccc1C(O)=O
OpenEye OEToolkits 1.7.6	CCCS(=O)(=O)Nc1ccccc1C(=O)O

Name:

2-[(propylsulfonyl)amino]benzoic acid

ZINC:

ZINC000011736413

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).