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BioLiP

PDB CCD ID: IC7
Number of entries in BioLiP: 1
Chemical formula: C27 H20 F3 N3 O5 S
InChI: InChI=1S/C27H20F3N3O5S/c28-27(29,30)18-5-11-21(12-6-18)38-39(35,36)23-13-22-24(16-3-9-20(34)10-4-16)25(26(23)37-22)17-1-7-19(8-2-17)33-15-31-14-32-33/h1-12,14-15,22-23,26,34H,13H2/t22-,23+,26+/m0/s1
InChIKey: BAFLJQNFEGUISN-PPJWLVRDSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(ccc1C2=C(C3CC(C2O3)S(=O)(=O)Oc4ccc(cc4)C(F)(F)F)c5ccc(cc5)O)n6cncn6
OpenEye OEToolkits 2.0.7c1cc(ccc1C2=C([C@@H]3C[C@H]([C@H]2O3)S(=O)(=O)Oc4ccc(cc4)C(F)(F)F)c5ccc(cc5)O)n6cncn6
CACTVS 3.385Oc1ccc(cc1)C2=C([CH]3O[CH]2C[CH]3[S](=O)(=O)Oc4ccc(cc4)C(F)(F)F)c5ccc(cc5)n6cncn6
CACTVS 3.385Oc1ccc(cc1)C2=C([C@@H]3O[C@H]2C[C@H]3[S](=O)(=O)Oc4ccc(cc4)C(F)(F)F)c5ccc(cc5)n6cncn6
Name:[4-(trifluoromethyl)phenyl] (1~{S},2~{R},4~{S})-5-(4-hydroxyphenyl)-6-[4-(1,2,4-triazol-1-yl)phenyl]-7-oxabicyclo[2.2.1]heptane-2-sulfonate
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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