BioLiP

PDB

BioLiP

PDB CCD ID:

SLO

Number of entries in BioLiP:

Chemical formula:

C20 H17 F O4 S

InChI:

InChI=1S/C20H17FO4S/c1-12-17(9-13-3-6-15(7-4-13)26(2,24)25)16-8-5-14(21)10-19(16)18(12)11-20(22)23/h3-10H,11H2,1-2H3,(H,22,23)/b17-9-

InChIKey:

MVGSNCBCUWPVDA-MFOYZWKCSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.2	CC\1=C(c2cc(ccc2/C1=C\c3ccc(cc3)S(=O)(=O)C)F)CC(=O)O
OpenEye OEToolkits 1.7.2	CC1=C(c2cc(ccc2C1=Cc3ccc(cc3)S(=O)(=O)C)F)CC(=O)O
CACTVS 3.370	CC1=C(CC(O)=O)c2cc(F)ccc2C1=Cc3ccc(cc3)[S](C)(=O)=O
ACDLabs 12.01	O=S(=O)(c1ccc(cc1)/C=C3\c2ccc(F)cc2C(=C3C)CC(=O)O)C
CACTVS 3.370	CC\1=C(CC(O)=O)c2cc(F)ccc2C\1=C\c3ccc(cc3)[S](C)(=O)=O

Name:

2-[(3Z)-6-fluoranyl-2-methyl-3-[(4-methylsulfonylphenyl)methylidene]inden-1-yl]ethanoic acid;
sulindac sulfone

ChEMBL:

CHEMBL488025

DrugBank:

DB06246

ZINC:

ZINC000012341529

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).