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BioLiP

PDB CCD ID: A1AHH
Number of entries in BioLiP: 1
Chemical formula: C20 H21 F3 N2 O2
InChI: InChI=1S/C20H21F3N2O2/c1-13(18-9-8-17(11-24-18)27-12-20(21,22)23)25-19(26)10-14-2-4-15(5-3-14)16-6-7-16/h2-5,8-9,11,13,16H,6-7,10,12H2,1H3,(H,25,26)/t13-/m1/s1
InChIKey: GEYDMBNDOVPFJL-CYBMUJFWSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7C[C@H](c1ccc(cn1)OCC(F)(F)F)NC(=O)Cc2ccc(cc2)C3CC3
CACTVS 3.385C[C@@H](NC(=O)Cc1ccc(cc1)C2CC2)c3ccc(OCC(F)(F)F)cn3
CACTVS 3.385C[CH](NC(=O)Cc1ccc(cc1)C2CC2)c3ccc(OCC(F)(F)F)cn3
OpenEye OEToolkits 2.0.7CC(c1ccc(cn1)OCC(F)(F)F)NC(=O)Cc2ccc(cc2)C3CC3
ACDLabs 12.01FC(F)(F)COc1cnc(cc1)C(C)NC(=O)Cc1ccc(cc1)C1CC1
Name:2-(4-cyclopropylphenyl)-N-{(1R)-1-[5-(2,2,2-trifluoroethoxy)pyridin-2-yl]ethyl}acetamide
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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