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BioLiP

PDB CCD ID: 64B
Number of entries in BioLiP: 1
Chemical formula: C14 H11 F N2 O4 S
InChI: InChI=1S/C14H11FN2O4S/c1-20-8-3-4-11(10(15)5-8)17-12(18)7-22-13(17)9(6-16)14(19)21-2/h3-5H,7H2,1-2H3/b13-9-
InChIKey: XAORSEKHZCMSPW-LCYFTJDESA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COC(=O)C(C#N)=C1SCC(=O)N1c2ccc(OC)cc2F
OpenEye OEToolkits 2.0.4COc1ccc(c(c1)F)N2C(=O)CSC2=C(C#N)C(=O)OC
OpenEye OEToolkits 2.0.4COc1ccc(c(c1)F)N\2C(=O)CS/C2=C(/C#N)\C(=O)OC
ACDLabs 12.01C(/C(C(=O)OC)=C1/SCC(N1c2c(cc(OC)cc2)F)=O)#N
CACTVS 3.385COC(=O)C(/C#N)=C/1SCC(=O)N/1c2ccc(OC)cc2F
Name:methyl (2Z)-cyano[3-(2-fluoro-4-methoxyphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]acetate
ChEMBL: CHEMBL4283316
ZINC: ZINC000584905328
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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