BioLiP

PDB

BioLiP

PDB CCD ID:

SUZ

Number of entries in BioLiP:

Chemical formula:

C20 H17 F O3 S

InChI:

InChI=1S/C20H17FO3S/c1-12-17(9-13-3-6-15(7-4-13)25(2)24)16-8-5-14(21)10-19(16)18(12)11-20(22)23/h3-10H,11H2,1-2H3,(H,22,23)/b17-9-/t25-/m1/s1

InChIKey:

MLKXDPUZXIRXEP-LQVWSKNFSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.0	CC\1=C(c2cc(ccc2/C1=C\c3ccc(cc3)[S@](=O)C)F)CC(=O)O
CACTVS 3.370	CC1=C(CC(O)=O)c2cc(F)ccc2\C1=C/c3ccc(cc3)[S@@](C)=O
CACTVS 3.370	CC1=C(CC(O)=O)c2cc(F)ccc2C1=Cc3ccc(cc3)[S](C)=O
ACDLabs 12.01	O=S(c1ccc(cc1)/C=C3\c2ccc(F)cc2C(=C3C)CC(=O)O)C
OpenEye OEToolkits 1.7.0	CC1=C(c2cc(ccc2C1=Cc3ccc(cc3)S(=O)C)F)CC(=O)O

Name:

[(1Z)-5-fluoro-2-methyl-1-{4-[methylsulfinyl]benzylidene}-1H-inden-3-yl]acetic acid;
SULINDAC

ChEMBL:

CHEMBL4525719

ZINC:

ZINC000004475353

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).