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BioLiP

PDB CCD ID: A1AB6
Number of entries in BioLiP: 1
Chemical formula: C25 H19 F5 N4 O3
InChI: InChI=1S/C25H19F5N4O3/c26-19-7-10-21(22(27)11-19)24(36,13-34-15-31-14-33-34)12-32-23(35)18-3-1-16(2-4-18)17-5-8-20(9-6-17)37-25(28,29)30/h1-11,14-15,36H,12-13H2,(H,32,35)/t24-/m0/s1
InChIKey: QMPFWCWUYMNPNU-DEOSSOPVSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(ccc1c2ccc(cc2)OC(F)(F)F)C(=O)NCC(Cn3cncn3)(c4ccc(cc4F)F)O
CACTVS 3.385O[C](CNC(=O)c1ccc(cc1)c2ccc(OC(F)(F)F)cc2)(Cn3cncn3)c4ccc(F)cc4F
ACDLabs 12.01OC(CNC(=O)c1ccc(cc1)c1ccc(OC(F)(F)F)cc1)(Cn1cncn1)c1ccc(F)cc1F
OpenEye OEToolkits 2.0.7c1cc(ccc1c2ccc(cc2)OC(F)(F)F)C(=O)NC[C@](Cn3cncn3)(c4ccc(cc4F)F)O
CACTVS 3.385O[C@@](CNC(=O)c1ccc(cc1)c2ccc(OC(F)(F)F)cc2)(Cn3cncn3)c4ccc(F)cc4F
Name:N-[(2S)-2-(2,4-difluorophenyl)-2-hydroxy-3-(1H-1,2,4-triazol-1-yl)propyl]-4'-(trifluoromethoxy)[1,1'-biphenyl]-4-carboxamide
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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