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BioLiP

PDB CCD ID: A1AEU
Number of entries in BioLiP: 2
Chemical formula: C20 H25 F3 N2 O2
InChI: InChI=1S/C20H25F3N2O2/c1-24-17-3-2-15(20(21,22)23)12-16(17)18(26)19(24)6-8-25(9-7-19)13-14-4-10-27-11-5-14/h2-3,12,14H,4-11,13H2,1H3
InChIKey: CEQWEVQYPPXCIW-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385
OpenEye OEToolkits 2.0.7		CN1c2ccc(cc2C(=O)C13CCN(CC3)CC4CCOCC4)C(F)(F)F
ACDLabs 12.01FC(F)(F)c1cc2C(=O)C3(CCN(CC3)CC3CCOCC3)N(C)c2cc1
Name:1-methyl-1'-[(oxan-4-yl)methyl]-5-(trifluoromethyl)spiro[indole-2,4'-piperidin]-3(1H)-one
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)(download the PDF file).
  • 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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