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BioLiP

PDB CCD ID: T30
Number of entries in BioLiP: 4
Chemical formula: C21 H19 F4 N3 O
InChI: InChI=1S/C21H19F4N3O/c1-13(2)28-18(14-3-9-17(10-4-14)29-21(23,24)25)26-27-19(28)20(11-12-20)15-5-7-16(22)8-6-15/h3-10,13H,11-12H2,1-2H3
InChIKey: BDLBQEJTZWWSND-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341CC(C)n1c(nnc1C2(CC2)c3ccc(F)cc3)c4ccc(OC(F)(F)F)cc4
ACDLabs 10.04Fc1ccc(cc1)C4(c3nnc(c2ccc(OC(F)(F)F)cc2)n3C(C)C)CC4
OpenEye OEToolkits 1.5.0CC(C)n1c(nnc1C2(CC2)c3ccc(cc3)F)c4ccc(cc4)OC(F)(F)F
Name:3-[1-(4-fluorophenyl)cyclopropyl]-4-(1-methylethyl)-5-[4-(trifluoromethoxy)phenyl]-4H-1,2,4-triazole
ChEMBL: CHEMBL476142
ZINC: ZINC000039111147
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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