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BioLiP

PDB CCD ID: LFV
Number of entries in BioLiP: 2
Chemical formula: C28 H19 Cl2 F4 N5 O3
InChI: InChI=1S/C28H19Cl2F4N5O3/c29-18-5-7-20(22(30)11-18)24(13-39-10-9-35-15-39)36-25(40)16-1-3-17(4-2-16)26-37-38-27(42-26)21-8-6-19(12-23(21)31)41-14-28(32,33)34/h1-12,15,24H,13-14H2,(H,36,40)/t24-/m0/s1
InChIKey: PFDAIZREODDAGQ-DEOSSOPVSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Fc1cc(OCC(F)(F)F)ccc1c2oc(nn2)c3ccc(cc3)C(=O)N[C@@H](Cn4ccnc4)c5ccc(Cl)cc5Cl
OpenEye OEToolkits 2.0.6c1cc(ccc1c2nnc(o2)c3ccc(cc3F)OCC(F)(F)F)C(=O)NC(Cn4ccnc4)c5ccc(cc5Cl)Cl
ACDLabs 12.01c5(ccc(c1oc(nn1)c4ccc(C(=O)NC(c2ccc(Cl)cc2Cl)Cn3ccnc3)cc4)c(c5)F)OCC(F)(F)F
CACTVS 3.385Fc1cc(OCC(F)(F)F)ccc1c2oc(nn2)c3ccc(cc3)C(=O)N[CH](Cn4ccnc4)c5ccc(Cl)cc5Cl
OpenEye OEToolkits 2.0.6c1cc(ccc1c2nnc(o2)c3ccc(cc3F)OCC(F)(F)F)C(=O)N[C@@H](Cn4ccnc4)c5ccc(cc5Cl)Cl
Name:N-[(1R)-1-(2,4-dichlorophenyl)-2-(1H-imidazol-1-yl)ethyl]-4-{5-[2-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]-1,3,4-oxadiazol-2-yl}benzamide
ChEMBL: CHEMBL4128885
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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