BioLiP

PDB

BioLiP

PDB CCD ID:

A1E4N

Number of entries in BioLiP:

Chemical formula:

C24 H20 Cl N O5 S

InChI:

InChI=1S/C24H20ClNO5S/c25-20-6-1-17(2-7-20)19-5-10-22(24(27)28)23(15-19)26-32(29,30)21-8-3-16(4-9-21)18-11-13-31-14-12-18/h1-11,15,26H,12-14H2,(H,27,28)

InChIKey:

HKESLHOABGRIEI-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	OC(=O)c1ccc(cc1N[S](=O)(=O)c2ccc(cc2)C3=CCOCC3)c4ccc(Cl)cc4
OpenEye OEToolkits 2.0.7	c1cc(ccc1c2ccc(c(c2)NS(=O)(=O)c3ccc(cc3)C4=CCOCC4)C(=O)O)Cl

Name:

4-(4-chlorophenyl)-2-[[4-(3,6-dihydro-2~{H}-pyran-4-yl)phenyl]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).