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BioLiP

PDB CCD ID: ZW7
Number of entries in BioLiP: 2
Chemical formula: C29 H24 F6 N2 O3
InChI: InChI=1S/C29H24F6N2O3/c30-28(31,32)18-10-8-16(9-11-18)20-6-1-2-7-21(20)26(39)36-25(17-4-3-5-19(12-17)29(33,34)35)27(40)37-13-22-23(14-37)24(22)15-38/h1-12,22-25,38H,13-15H2,(H,36,39)/t22-,23+,24+,25-/m0/s1
InChIKey: LLNURPOWMDHYAG-LIONHTAISA-N
SMILES:
SoftwareSMILES
CACTVS 3.385OCC1[C@@H]2CN(C[C@H]12)C(=O)[C@@H](NC(=O)c3ccccc3c4ccc(cc4)C(F)(F)F)c5cccc(c5)C(F)(F)F
ACDLabs 12.01O=C(C(NC(=O)c1ccccc1c1ccc(cc1)C(F)(F)F)c1cccc(c1)C(F)(F)F)N1CC2C(CO)C2C1
OpenEye OEToolkits 2.0.7c1ccc(c(c1)c2ccc(cc2)C(F)(F)F)C(=O)N[C@@H](c3cccc(c3)C(F)(F)F)C(=O)N4C[C@@H]5[C@H](C4)C5CO
CACTVS 3.385OCC1[CH]2CN(C[CH]12)C(=O)[CH](NC(=O)c3ccccc3c4ccc(cc4)C(F)(F)F)c5cccc(c5)C(F)(F)F
OpenEye OEToolkits 2.0.7c1ccc(c(c1)c2ccc(cc2)C(F)(F)F)C(=O)NC(c3cccc(c3)C(F)(F)F)C(=O)N4CC5C(C4)C5CO
Name:N-{(1S)-2-[(1R,5S,6S)-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxo-1-[3-(trifluoromethyl)phenyl]ethyl}-4'-(trifluoromethyl)[1,1'-biphenyl]-2-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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