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BioLiP

PDB CCD ID: E5W
Number of entries in BioLiP: 1
Chemical formula: C17 H20 F2 N2 O2
InChI: InChI=1S/C17H20F2N2O2/c1-11-16(12(2)23-20-11)14-7-13(8-15(22)9-14)10-21-5-3-17(18,19)4-6-21/h7-9,22H,3-6,10H2,1-2H3
InChIKey: ASWANVCVFDVNLN-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1onc(C)c1c2cc(O)cc(CN3CCC(F)(F)CC3)c2
OpenEye OEToolkits 2.0.6Cc1c(c(on1)C)c2cc(cc(c2)O)CN3CCC(CC3)(F)F
Name:3-[[4,4-bis(fluoranyl)piperidin-1-yl]methyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)phenol
ChEMBL: CHEMBL4128951
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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