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BioLiP

PDB CCD ID: 77M
Number of entries in BioLiP: 1
Chemical formula: C23 H20 F N O6 S
InChI: InChI=1S/C23H20FNO6S/c24-16-4-1-13(2-5-16)15-9-17(22(30)20(28)11-15)23(31)25-7-8-32-12-21(29)14-3-6-18(26)19(27)10-14/h1-6,9-11,26-28,30H,7-8,12H2,(H,25,31)
InChIKey: HAURVZGCSFOKBL-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Oc1ccc(cc1O)C(=O)CSCCNC(=O)c2cc(cc(O)c2O)c3ccc(F)cc3
ACDLabs 12.01c2c(c1ccc(F)cc1)cc(c(c2C(=O)NCCSCC(c3cc(c(cc3)O)O)=O)O)O
OpenEye OEToolkits 1.7.6c1cc(ccc1c2cc(c(c(c2)O)O)C(=O)NCCSCC(=O)c3ccc(c(c3)O)O)F
Name:N-[2-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanylethyl]-5-(4-fluorophenyl)-2,3-dihydroxybenzamide
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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