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BioLiP

PDB CCD ID: L6L
Number of entries in BioLiP: 1
Chemical formula: C19 H27 F3 N2 O2 S2
InChI: InChI=1S/C19H27F3N2O2S2/c1-23(2)11-13-28-27-12-6-17(25)24-9-7-18(26,8-10-24)15-4-3-5-16(14-15)19(20,21)22/h3-5,14,26H,6-13H2,1-2H3
InChIKey: ODOXOFKRBGHUGR-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 3.1.0.0CN(C)CCSSCCC(=O)N1CCC(CC1)(c2cccc(c2)C(F)(F)F)O
CACTVS 3.385CN(C)CCSSCCC(=O)N1CCC(O)(CC1)c2cccc(c2)C(F)(F)F
Name:3-[2-(dimethylamino)ethyldisulfanyl]-1-[4-oxidanyl-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]propan-1-one
ZINC: ZINC000618007762
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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