BioLiP

PDB

BioLiP

PDB CCD ID:

Q9R

Number of entries in BioLiP:

Chemical formula:

C25 H17 Cl F N O5 S

InChI:

InChI=1S/C25H17ClFNO5S/c26-21-13-17(8-11-22(21)27)18-12-20(25(30)31)24(29)23(14-18)28-34(32,33)19-9-6-16(7-10-19)15-4-2-1-3-5-15/h1-14,28-29H,(H,30,31)

InChIKey:

RNWNKFVHTIUWBB-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	OC(=O)c1cc(cc(N[S](=O)(=O)c2ccc(cc2)c3ccccc3)c1O)c4ccc(F)c(Cl)c4
OpenEye OEToolkits 2.0.7	c1ccc(cc1)c2ccc(cc2)S(=O)(=O)Nc3cc(cc(c3O)C(=O)O)c4ccc(c(c4)Cl)F

Name:

5-(3-chloranyl-4-fluoranyl-phenyl)-2-oxidanyl-3-[(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).