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BioLiP

PDB CCD ID: OMN
Number of entries in BioLiP: 2
Chemical formula: C12 H6 Br Cl F4 N2 O2
InChI: InChI=1S/C12H6BrClF4N2O2/c1-20-10(12(16,17)18)8(13)9(19-20)5-2-4(11(21)22)6(14)3-7(5)15/h2-3H,1H3,(H,21,22)
InChIKey: YNMHKERYELPEEF-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04Brc1c(nn(c1C(F)(F)F)C)c2cc(C(=O)O)c(Cl)cc2F
OpenEye OEToolkits 1.5.0Cn1c(c(c(n1)c2cc(c(cc2F)Cl)C(=O)O)Br)C(F)(F)F
CACTVS 3.341Cn1nc(c(Br)c1C(F)(F)F)c2cc(C(O)=O)c(Cl)cc2F
Name:4-BROMO-3-(5'-CARBOXY-4'-CHLORO-2'-FLUOROPHENYL)-1-METHYL-5-TRIFLUOROMETHYL-PYRAZOL
DrugBank: DB03272
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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