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BioLiP

PDB CCD ID: X3U
Number of entries in BioLiP: 1
Chemical formula: C14 H14 Cl F5 N4 O2 S
InChI: InChI=1S/C14H14ClF5N4O2S/c1-26-6-9-22-24-8(11(14(18,19)20)21-12(24)27-9)5-23-4-7(2-10(23)25)3-13(15,16)17/h7H,2-6H2,1H3/t7-/m1/s1
InChIKey: DCXFIOLWWRXEQH-SSDOTTSWSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01ClC(F)(F)CC1CC(=O)N(C1)Cc1c(nc2sc(COC)nn12)C(F)(F)F
OpenEye OEToolkits 2.0.7COCc1nn2c(c(nc2s1)C(F)(F)F)CN3CC(CC3=O)CC(F)(F)Cl
CACTVS 3.385COCc1sc2nc(c(CN3C[CH](CC3=O)CC(F)(F)Cl)n2n1)C(F)(F)F
OpenEye OEToolkits 2.0.7COCc1nn2c(c(nc2s1)C(F)(F)F)CN3C[C@H](CC3=O)CC(F)(F)Cl
CACTVS 3.385COCc1sc2nc(c(CN3C[C@H](CC3=O)CC(F)(F)Cl)n2n1)C(F)(F)F
Name:(4R)-4-(2-chloro-2,2-difluoroethyl)-1-{[(4R)-2-(methoxymethyl)-6-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]methyl}pyrrolidin-2-one
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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