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BioLiP

PDB CCD ID: SFI
Number of entries in BioLiP: 5
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:
SoftwareSMILES
OpenEye OEToolkits 1.7.2CC1=C(c2cc(ccc2C1=Cc3ccc(cc3)SC)F)CC(=O)O
OpenEye OEToolkits 1.7.2CC\1=C(c2cc(ccc2/C1=C\c3ccc(cc3)SC)F)CC(=O)O
ACDLabs 12.01O=C(O)CC=2c3cc(F)ccc3\C(=C/c1ccc(SC)cc1)C=2C
CACTVS 3.370CSc1ccc(cc1)/C=C2/C(=C(CC(O)=O)c3cc(F)ccc23)C
CACTVS 3.370CSc1ccc(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, Peter L 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).

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