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BioLiP

PDB CCD ID: X49
Number of entries in BioLiP: 1
Chemical formula: C16 H18 F6 N4 O2 S
InChI: InChI=1S/C16H18F6N4O2S/c1-28-8-11-24-26-10(13(16(20,21)22)23-14(26)29-11)7-25-6-9(5-12(25)27)3-2-4-15(17,18)19/h9H,2-8H2,1H3/t9-/m1/s1
InChIKey: RBBCVRVBYUAJOO-SECBINFHSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7COCc1nn2c(c(nc2s1)C(F)(F)F)CN3C[C@@H](CC3=O)CCCC(F)(F)F
ACDLabs 12.01FC(F)(F)CCCC1CC(=O)N(C1)Cc1c(nc2sc(COC)nn12)C(F)(F)F
CACTVS 3.385COCc1sc2nc(c(CN3C[C@H](CCCC(F)(F)F)CC3=O)n2n1)C(F)(F)F
OpenEye OEToolkits 2.0.7COCc1nn2c(c(nc2s1)C(F)(F)F)CN3CC(CC3=O)CCCC(F)(F)F
CACTVS 3.385COCc1sc2nc(c(CN3C[CH](CCCC(F)(F)F)CC3=O)n2n1)C(F)(F)F
Name:(4R)-1-{[(4S)-2-(methoxymethyl)-6-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]methyl}-4-(4,4,4-trifluorobutyl)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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