BioLiP

PDB

BioLiP

PDB CCD ID:

B9N

Number of entries in BioLiP:

Chemical formula:

C24 H22 O7 S

InChI:

InChI=1S/C24H22O7S/c1-31-18-10-6-16(7-11-18)17-8-12-19(13-9-17)32(29,30)22-5-3-2-4-20(22)21(24(27)28)14-15-23(25)26/h2-13,21H,14-15H2,1H3,(H,25,26)(H,27,28)/t21-/m0/s1

InChIKey:

QMSIXYWYTRVTIW-NRFANRHFSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	COc1ccc(cc1)c2ccc(cc2)S(=O)(=O)c3ccccc3C(CCC(=O)O)C(=O)O
CACTVS 3.385	COc1ccc(cc1)c2ccc(cc2)[S](=O)(=O)c3ccccc3[CH](CCC(O)=O)C(O)=O
OpenEye OEToolkits 2.0.6	COc1ccc(cc1)c2ccc(cc2)S(=O)(=O)c3ccccc3[C@H](CCC(=O)O)C(=O)O
CACTVS 3.385	COc1ccc(cc1)c2ccc(cc2)[S](=O)(=O)c3ccccc3[C@H](CCC(O)=O)C(O)=O

Name:

(2~{S})-2-[2-[4-(4-methoxyphenyl)phenyl]sulfonylphenyl]pentanedioic 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).