BioLiP

PDB

BioLiP

PDB CCD ID:

A1IX5

Number of entries in BioLiP:

Chemical formula:

C10 H14 N2 O5 S

InChI:

InChI=1S/C10H14N2O5S/c1-17-10(14)4-5-12-8-6-7(18(11,15)16)2-3-9(8)13/h2-3,6,12-13H,4-5H2,1H3,(H2,11,15,16)

InChIKey:

QIQGJOYCMRSSDH-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	COC(=O)CCNc1cc(ccc1O)S(=O)(=O)N
CACTVS 3.385	COC(=O)CCNc1cc(ccc1O)[S](N)(=O)=O

Name:

methyl 3-[(2-oxidanyl-5-sulfamoyl-phenyl)amino]propanoate

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).