BioLiP

PDB

BioLiP

PDB CCD ID:

QA3

Number of entries in BioLiP:

Chemical formula:

C25 H18 Cl N O5 S

InChI:

InChI=1S/C25H18ClNO5S/c26-19-9-13-21(24(28)15-19)18-8-12-22(25(29)30)23(14-18)27-33(31,32)20-10-6-17(7-11-20)16-4-2-1-3-5-16/h1-15,27-28H,(H,29,30)

InChIKey:

FXWQMXHEUOMIKE-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	OC(=O)c1ccc(cc1N[S](=O)(=O)c2ccc(cc2)c3ccccc3)c4ccc(Cl)cc4O
OpenEye OEToolkits 2.0.7	c1ccc(cc1)c2ccc(cc2)S(=O)(=O)Nc3cc(ccc3C(=O)O)c4ccc(cc4O)Cl

Name:

4-(4-chloranyl-2-oxidanyl-phenyl)-2-[(4-phenylphenyl)sulfonylamino]benzoic 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).