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BioLiP

PDB CCD ID: 6DL
Number of entries in BioLiP: 5
Chemical formula: C14 H9 Br F N3 O3
InChI: InChI=1S/C14H9BrFN3O3/c15-8-5-7(11(20)6-12(8)21)13-17-18-14(22)19(13)10-4-2-1-3-9(10)16/h1-6,20-21H,(H,18,22)
InChIKey: WTHWBOWCSOCLLT-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.5c1ccc(c(c1)N2C(=NNC2=O)c3cc(c(cc3O)O)Br)F
CACTVS 3.385Oc1cc(O)c(cc1Br)C2=NNC(=O)N2c3ccccc3F
Name:5-(5-Bromo-2,4-dihydroxy-phenyl)-4-(2-fluoro-phenyl)-2,4-dihydro-[1,2,4]triazol-3-one
ChEMBL: CHEMBL3898029
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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