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BioLiP

PDB CCD ID: FS9
Number of entries in BioLiP: 1
Chemical formula: C18 H17 F3 N6 O
InChI: InChI=1S/C18H17F3N6O/c19-18(20,21)12-2-1-3-13(8-12)26-17(28)11-4-6-27(7-5-11)16-14-15(23-9-22-14)24-10-25-16/h1-3,8-11H,4-7H2,(H,26,28)(H,22,23,24,25)
InChIKey: RSRHDIYCQIWTON-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385FC(F)(F)c1cccc(NC(=O)C2CCN(CC2)c3ncnc4[nH]cnc34)c1
ACDLabs 12.01FC(F)(F)c1cc(ccc1)NC(=O)C4CCN(c3ncnc2c3ncn2)CC4
OpenEye OEToolkits 1.7.6c1cc(cc(c1)NC(=O)C2CCN(CC2)c3c4c([nH]cn4)ncn3)C(F)(F)F
Name:1-(9H-purin-6-yl)-N-[3-(trifluoromethyl)phenyl]piperidine-4-carboxamide
ZINC: ZINC000009059591
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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