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BioLiP

PDB CCD ID: T2Q
Number of entries in BioLiP: 2
Chemical formula: C27 H25 F3 N4 O5 S
InChI: InChI=1S/C27H25F3N4O5S/c1-40(36,37)23-11-13-33(14-12-23)21-4-2-3-18(15-21)16-34-17-20(7-10-24(34)35)26-31-25(32-39-26)19-5-8-22(9-6-19)38-27(28,29)30/h2-10,15,17,23H,11-14,16H2,1H3
InChIKey: IFOZIXCZFLEIQV-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[S](=O)(=O)C1CCN(CC1)c2cccc(CN3C=C(C=CC3=O)c4onc(n4)c5ccc(OC(F)(F)F)cc5)c2
OpenEye OEToolkits 2.0.7CS(=O)(=O)C1CCN(CC1)c2cccc(c2)CN3C=C(C=CC3=O)c4nc(no4)c5ccc(cc5)OC(F)(F)F
Name:1-[[3-(4-methylsulfonylpiperidin-1-yl)phenyl]methyl]-5-[3-[4-(trifluoromethyloxy)phenyl]-1,2,4-oxadiazol-5-yl]pyridin-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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