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BioLiP

PDB CCD ID: 3SE
Number of entries in BioLiP: 1
Chemical formula: C14 H15 F3 N4 O2 S
InChI: InChI=1S/C14H15F3N4O2S/c15-14(16,17)4-1-10(22)21-6-2-9(3-7-21)12-19-11(20-23-12)13-18-5-8-24-13/h5,8-9H,1-4,6-7H2
InChIKey: HHWOKDABGQJATF-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01FC(F)(F)CCC(=O)N3CCC(c1onc(n1)c2nccs2)CC3
OpenEye OEToolkits 1.7.2c1csc(n1)c2nc(on2)C3CCN(CC3)C(=O)CCC(F)(F)F
CACTVS 3.370FC(F)(F)CCC(=O)N1CCC(CC1)c2onc(n2)c3sccn3
Name:4,4,4-trifluoro-1-{4-[3-(1,3-thiazol-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}butan-1-one
ChEMBL: CHEMBL1945701
ZINC: ZINC000073199854
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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