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BioLiP

PDB CCD ID: A1D6T
Number of entries in BioLiP: 2
Chemical formula: C29 H32 F2 N2 O2
InChI: InChI=1S/C29H32F2N2O2/c1-19(2)29(34)32-23-7-4-20(3)26(16-23)22-12-14-33(15-13-22)18-21-5-8-24(9-6-21)35-25-10-11-27(30)28(31)17-25/h4-11,16-17,19,22H,12-15,18H2,1-3H3,(H,32,34)
InChIKey: VMLZFUVIKCGATC-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1ccc(cc1C2CCN(CC2)Cc3ccc(cc3)Oc4ccc(c(c4)F)F)NC(=O)C(C)C
CACTVS 3.385CC(C)C(=O)Nc1ccc(C)c(c1)C2CCN(CC2)Cc3ccc(Oc4ccc(F)c(F)c4)cc3
Name:~{N}-[3-[1-[[4-[3,4-bis(fluoranyl)phenoxy]phenyl]methyl]piperidin-4-yl]-4-methyl-phenyl]-2-methyl-propanamide;
SNAP-94847
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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