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BioLiP

PDB CCD ID: IJY
Number of entries in BioLiP: 1
Chemical formula: C17 H15 F3 N4 O3 S
InChI: InChI=1S/C17H15F3N4O3S/c18-17(19,20)10-3-1-9(2-4-10)14-23-15(27-24-14)11-5-16(26,8-21-11)12-7-28-13(6-25)22-12/h1-4,7,11,21,25-26H,5-6,8H2/t11-,16-/m1/s1
InChIKey: CNTLIYFLZNNGNX-BDJLRTHQSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385OCc1scc(n1)[C]2(O)CN[CH](C2)c3onc(n3)c4ccc(cc4)C(F)(F)F
OpenEye OEToolkits 2.0.7c1cc(ccc1c2nc(on2)[C@H]3C[C@@](CN3)(c4csc(n4)CO)O)C(F)(F)F
OpenEye OEToolkits 2.0.7c1cc(ccc1c2nc(on2)C3CC(CN3)(c4csc(n4)CO)O)C(F)(F)F
CACTVS 3.385OCc1scc(n1)[C@]2(O)CN[C@H](C2)c3onc(n3)c4ccc(cc4)C(F)(F)F
Name:(3~{R},5~{R})-3-[2-(hydroxymethyl)-1,3-thiazol-4-yl]-5-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
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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