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BioLiP

PDB CCD ID: A1AOE
Number of entries in BioLiP: 1
Chemical formula: C15 H21 F3 N2 O2
InChI: InChI=1S/C15H21F3N2O2/c16-15(17,18)11-2-1-3-14(8-11)22-10-13(21)9-20-6-4-12(19)5-7-20/h1-3,8,12-13,21H,4-7,9-10,19H2/t13-/m1/s1
InChIKey: ADGXNJWEGDDFPZ-CYBMUJFWSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(cc(c1)OCC(CN2CCC(CC2)N)O)C(F)(F)F
OpenEye OEToolkits 2.0.7c1cc(cc(c1)OC[C@@H](CN2CCC(CC2)N)O)C(F)(F)F
CACTVS 3.385NC1CCN(CC1)C[C@@H](O)COc2cccc(c2)C(F)(F)F
ACDLabs 12.01OC(CN1CCC(N)CC1)COc1cc(ccc1)C(F)(F)F
CACTVS 3.385NC1CCN(CC1)C[CH](O)COc2cccc(c2)C(F)(F)F
Name:(2R)-1-(4-aminopiperidin-1-yl)-3-[3-(trifluoromethyl)phenoxy]propan-2-ol
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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