BioLiP

PDB

BioLiP

PDB CCD ID:

SFI

Number of entries in BioLiP:

Chemical formula:

C20 H17 F O2 S

InChI:

InChI=1S/C20H17FO2S/c1-12-17(9-13-3-6-15(24-2)7-4-13)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:

LFWHFZJPXXOYNR-MFOYZWKCSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.2	CC1=C(c2cc(ccc2C1=Cc3ccc(cc3)SC)F)CC(=O)O
OpenEye OEToolkits 1.7.2	CC\1=C(c2cc(ccc2/C1=C\c3ccc(cc3)SC)F)CC(=O)O
ACDLabs 12.01	O=C(O)CC=2c3cc(F)ccc3\C(=C/c1ccc(SC)cc1)C=2C
CACTVS 3.370	CSc1ccc(cc1)/C=C2/C(=C(CC(O)=O)c3cc(F)ccc23)C
CACTVS 3.370	CSc1ccc(cc1)C=C2C(=C(CC(O)=O)c3cc(F)ccc23)C

Name:

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

ChEMBL:

CHEMBL18797

ZINC:

ZINC000012404515

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).