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BioLiP

PDB CCD ID: KDS
Number of entries in BioLiP: 1
Chemical formula: C23 H22 F3 N3 O2
InChI: InChI=1S/C23H22F3N3O2/c24-23(25,26)31-20-7-5-19(6-8-20)28-22(30)29-11-9-16(10-12-29)13-17-14-18-3-1-2-4-21(18)27-15-17/h1-8,14-16H,9-13H2,(H,28,30)
InChIKey: QEMFEXNNXOLBRG-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01c4c(ccc(NC(=O)N1CCC(CC1)Cc3cnc2ccccc2c3)c4)OC(F)(F)F
CACTVS 3.385FC(F)(F)Oc1ccc(NC(=O)N2CCC(CC2)Cc3cnc4ccccc4c3)cc1
OpenEye OEToolkits 2.0.6c1ccc2c(c1)cc(cn2)CC3CCN(CC3)C(=O)Nc4ccc(cc4)OC(F)(F)F
Name:4-[(quinolin-3-yl)methyl]-N-[4-(trifluoromethoxy)phenyl]piperidine-1-carboxamide
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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