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BioLiP Library

PDB CCD ID: QR2
Number of entries in BioLiP: 1
Chemical formula: C9 H4 Cl F3 N2 O2
InChI: InChI=1S/C9H4ClF3N2O2/c10-6-2-1-4(3-5(6)9(11,12)13)7-14-15-8(16)17-7/h1-3H,(H,15,16)
InChIKey: SBBOPUCCCOEMDA-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(c(cc1C2=NNC(=O)O2)C(F)(F)F)Cl
CACTVS 3.385FC(F)(F)c1cc(ccc1Cl)C2=NNC(=O)O2
Name:5-[4-chloranyl-3-(trifluoromethyl)phenyl]-3~{H}-1,3,4-oxadiazol-2-one
ChEMBL: CHEMBL4788846
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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