BioLiP

PDB

BioLiP

PDB CCD ID:

UII

Number of entries in BioLiP:

Chemical formula:

C17 H21 N3 O6 S2

InChI:

InChI=1S/C17H21N3O6S2/c1-27(23,24)20(11-13-5-7-16(8-6-13)28(18,25)26)12-14-3-2-4-15(9-14)19-10-17(21)22/h2-9,19H,10-12H2,1H3,(H,21,22)(H2,18,25,26)

InChIKey:

IWLMYDRUZFJVAL-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CS(=O)(=O)N(Cc1ccc(cc1)S(=O)(=O)N)Cc2cccc(c2)NCC(=O)O
CACTVS 3.385	C[S](=O)(=O)N(Cc1ccc(cc1)[S](N)(=O)=O)Cc2cccc(NCC(O)=O)c2

Name:

2-[[3-[[methylsulfonyl-[(4-sulfamoylphenyl)methyl]amino]methyl]phenyl]amino]ethanoic acid

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).