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BioLiP

PDB CCD ID: 3UL
Number of entries in BioLiP: 1
Chemical formula: C18 H18 F3 N3 O
InChI: InChI=1S/C18H18F3N3O/c19-18(20,21)14-4-5-16(24-10-2-1-3-11-24)15(12-14)23-17(25)13-6-8-22-9-7-13/h4-9,12H,1-3,10-11H2,(H,23,25)
InChIKey: DWFGGOFPIISJIT-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2c1cc(c(cc1C(F)(F)F)NC(=O)c2ccncc2)N3CCCCC3
ACDLabs 12.01FC(F)(F)c1cc(c(cc1)N2CCCCC2)NC(=O)c3ccncc3
CACTVS 3.385FC(F)(F)c1ccc(N2CCCCC2)c(NC(=O)c3ccncc3)c1
Name:N-[2-(1-piperidinyl)-5-(trifluoromethyl)phenyl]-4-pyridinecarboxamide
ChEMBL: CHEMBL4064277
ZINC: ZINC000000150552
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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