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BioLiP

PDB CCD ID: WG5
Number of entries in BioLiP: 2
Chemical formula: C18 H10 F3 N O3 S2
InChI: InChI=1S/C18H10F3NO3S2/c19-18(20,21)12-2-1-3-13(9-12)22-15(23)14(27-17(22)26)8-10-4-6-11(7-5-10)16(24)25/h1-9H,(H,24,25)/b14-8-
InChIKey: JIMHYXZZCWVCMI-ZSOIEALJSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(cc(c1)N2C(=O)C(=Cc3ccc(cc3)C(=O)O)SC2=S)C(F)(F)F
OpenEye OEToolkits 2.0.7c1cc(cc(c1)N2C(=O)/C(=C/c3ccc(cc3)C(=O)O)/SC2=S)C(F)(F)F
CACTVS 3.385OC(=O)c1ccc(cc1)C=C2SC(=S)N(C2=O)c3cccc(c3)C(F)(F)F
CACTVS 3.385OC(=O)c1ccc(cc1)\C=C\2SC(=S)N(C\2=O)c3cccc(c3)C(F)(F)F
ACDLabs 12.01S=C1S\C(=C/c2ccc(cc2)C(=O)O)C(=O)N1c1cccc(c1)C(F)(F)F
Name:4-[(Z)-{(3M)-4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene}methyl]benzoic acid
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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