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BioLiP Library

PDB CCD ID: US9
Number of entries in BioLiP: 8
Chemical formula: C15 H19 F3 N2 O4 S
InChI: InChI=1S/C15H19F3N2O4S/c1-2-25(22,23)20-9-3-4-11(10-20)14(21)19-12-5-7-13(8-6-12)24-15(16,17)18/h5-8,11H,2-4,9-10H2,1H3,(H,19,21)/t11-/m1/s1
InChIKey: BPAOPEQELJCSLA-LLVKDONJSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCS(=O)(=O)N1CCC[C@H](C1)C(=O)Nc2ccc(cc2)OC(F)(F)F
CACTVS 3.385CC[S](=O)(=O)N1CCC[C@H](C1)C(=O)Nc2ccc(OC(F)(F)F)cc2
CACTVS 3.385CC[S](=O)(=O)N1CCC[CH](C1)C(=O)Nc2ccc(OC(F)(F)F)cc2
ACDLabs 12.01O=S(=O)(CC)N1CCCC(C1)C(=O)Nc1ccc(OC(F)(F)F)cc1
OpenEye OEToolkits 2.0.7CCS(=O)(=O)N1CCCC(C1)C(=O)Nc2ccc(cc2)OC(F)(F)F
Name:(3R)-1-(ethanesulfonyl)-N-[4-(trifluoromethoxy)phenyl]piperidine-3-carboxamide
ZINC: ZINC000058024625
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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