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BioLiP

PDB CCD ID: 52Y
Number of entries in BioLiP: 1
Chemical formula: C20 H15 F N2 O4 S
InChI: InChI=1S/C20H15FN2O4S/c1-26-14-6-3-12(4-7-14)13-5-8-17(16(21)9-13)23-18(24)11-28-19(23)15(10-22)20(25)27-2/h3-9H,11H2,1-2H3/b19-15-
InChIKey: VIKSKZVEJICSLD-CYVLTUHYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2COc1ccc(cc1)c2ccc(c(c2)F)N3C(=O)CSC3=C(C#N)C(=O)OC
ACDLabs 12.01COc3ccc(c1ccc(c(c1)F)N2/C(SCC2=O)=C(/C(=O)OC)C#N)cc3
CACTVS 3.385COC(=O)/C(C#N)=C/1SCC(=O)N/1c2ccc(cc2F)c3ccc(OC)cc3
OpenEye OEToolkits 1.9.2COc1ccc(cc1)c2ccc(c(c2)F)N\3C(=O)CS/C3=C(/C#N)\C(=O)OC
CACTVS 3.385COC(=O)C(C#N)=C1SCC(=O)N1c2ccc(cc2F)c3ccc(OC)cc3
Name:methyl (2Z)-cyano[3-(3-fluoro-4'-methoxybiphenyl-4-yl)-4-oxo-1,3-thiazolidin-2-ylidene]acetate
ZINC: ZINC000584905167
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)(download the PDF file).
  • 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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