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BioLiP

PDB CCD ID: 18X
Number of entries in BioLiP: 1
Chemical formula: C19 H13 F N2 O3 S
InChI: InChI=1S/C19H13FN2O3S/c1-25-19(24)14(10-21)18-22(17(23)11-26-18)16-8-7-13(9-15(16)20)12-5-3-2-4-6-12/h2-9H,11H2,1H3/b18-14-
InChIKey: LPVBNESBSNMJKY-JXAWBTAJSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2COC(=O)C(=C1N(C(=O)CS1)c2ccc(cc2F)c3ccccc3)C#N
CACTVS 3.385COC(=O)/C(C#N)=C/1SCC(=O)N/1c2ccc(cc2F)c3ccccc3
CACTVS 3.385COC(=O)C(C#N)=C1SCC(=O)N1c2ccc(cc2F)c3ccccc3
OpenEye OEToolkits 1.9.2COC(=O)/C(=C\1/N(C(=O)CS1)c2ccc(cc2F)c3ccccc3)/C#N
ACDLabs 12.01C(\C(OC)=O)(C#N)=C1\SCC(N1c2ccc(cc2F)c3ccccc3)=O
Name:methyl (2Z)-cyano[3-(3-fluorobiphenyl-4-yl)-4-oxo-1,3-thiazolidin-2-ylidene]acetate
ZINC: ZINC000584904662
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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