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BioLiP

PDB CCD ID: 0UA
Number of entries in BioLiP: 2
Chemical formula: C14 H7 Cl2 F N2 O4 S
InChI: InChI=1S/C14H7Cl2FN2O4S/c15-10-5-8(6-11(16)12(10)20)14-19-18-13(23-14)7-2-1-3-9(4-7)24(17,21)22/h1-6,20H
InChIKey: QNTFSMWZVMUNMD-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370Oc1c(Cl)cc(cc1Cl)c2oc(nn2)c3cccc(c3)[S](F)(=O)=O
ACDLabs 12.01FS(=O)(=O)c3cccc(c1nnc(o1)c2cc(Cl)c(O)c(Cl)c2)c3
OpenEye OEToolkits 1.7.6c1cc(cc(c1)S(=O)(=O)F)c2nnc(o2)c3cc(c(c(c3)Cl)O)Cl
Name:3-[5-(3,5-dichloro-4-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]benzenesulfonyl fluoride
ZINC: ZINC000098207872
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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