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BioLiP

PDB CCD ID: ZWA
Number of entries in BioLiP: 2
Chemical formula: C29 H27 F6 N3 O2
InChI: InChI=1S/C29H27F6N3O2/c1-37(2)27(40)25(20-6-5-7-22(14-20)38-16-18(17-38)15-28(30,31)32)36-26(39)24-9-4-3-8-23(24)19-10-12-21(13-11-19)29(33,34)35/h3-14,18,25H,15-17H2,1-2H3,(H,36,39)/t25-/m0/s1
InChIKey: DGNFHHFZLNEVEL-VWLOTQADSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CN(C)C(=O)C(c1cccc(c1)N2CC(C2)CC(F)(F)F)NC(=O)c3ccccc3c4ccc(cc4)C(F)(F)F
CACTVS 3.385CN(C)C(=O)[CH](NC(=O)c1ccccc1c2ccc(cc2)C(F)(F)F)c3cccc(c3)N4CC(C4)CC(F)(F)F
CACTVS 3.385CN(C)C(=O)[C@@H](NC(=O)c1ccccc1c2ccc(cc2)C(F)(F)F)c3cccc(c3)N4CC(C4)CC(F)(F)F
OpenEye OEToolkits 2.0.7CN(C)C(=O)[C@H](c1cccc(c1)N2CC(C2)CC(F)(F)F)NC(=O)c3ccccc3c4ccc(cc4)C(F)(F)F
ACDLabs 12.01FC(F)(F)c1ccc(cc1)c1ccccc1C(=O)NC(c1cccc(c1)N1CC(C1)CC(F)(F)F)C(=O)N(C)C
Name:N-[(1S)-2-(dimethylamino)-2-oxo-1-{3-[3-(2,2,2-trifluoroethyl)azetidin-1-yl]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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