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BioLiP

PDB CCD ID: 311
Number of entries in BioLiP: 4
Chemical formula: C20 H23 F N2 O
InChI: InChI=1S/C20H23FN2O/c1-14-8-9-15(12-16(14)21)17-6-4-7-18(22-17)19(24)23-11-5-10-20(2,3)13-23/h4,6-9,12H,5,10-11,13H2,1-3H3
InChIKey: SIDDLTBLAQYZIZ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0Cc1ccc(cc1F)c2cccc(n2)C(=O)N3CCCC(C3)(C)C
CACTVS 3.341Cc1ccc(cc1F)c2cccc(n2)C(=O)N3CCCC(C)(C)C3
ACDLabs 10.04O=C(c2nc(c1ccc(c(F)c1)C)ccc2)N3CCCC(C)(C3)C
Name:(3,3-dimethylpiperidin-1-yl)(6-(3-fluoro-4-methylphenyl)pyridin-2-yl)methanone
ChEMBL: CHEMBL406572
DrugBank: DB06992
ZINC: ZINC000024974654
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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