BioLiP

PDB

BioLiP

PDB CCD ID:

A1L9C

Number of entries in BioLiP:

Chemical formula:

C19 H21 N3 O7 S

InChI:

InChI=1S/C19H21N3O7S/c1-12(23)20-14-2-4-15(5-3-14)30(28,29)22-8-6-21(7-9-22)19(27)13-10-16(24)18(26)17(25)11-13/h2-5,10-11,24-26H,6-9H2,1H3,(H,20,23)

InChIKey:

NFOKZCLOJWTFRN-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC(=O)Nc1ccc(cc1)S(=O)(=O)N2CCN(CC2)C(=O)c3cc(c(c(c3)O)O)O
CACTVS 3.385	CC(=O)Nc1ccc(cc1)[S](=O)(=O)N2CCN(CC2)C(=O)c3cc(O)c(O)c(O)c3

Name:

~{N}-[4-[4-[3,4,5-tris(oxidanyl)phenyl]carbonylpiperazin-1-yl]sulfonylphenyl]ethanamide

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).