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BioLiP Library

PDB CCD ID: 73I
Number of entries in BioLiP: 4
Chemical formula: C26 H22 F3 N O6 S
InChI: InChI=1S/C26H22F3NO6S/c27-26(28,29)14-30(17-5-11-20(33)12-6-17)37(34,35)22-13-21-23(15-1-7-18(31)8-2-15)24(25(22)36-21)16-3-9-19(32)10-4-16/h1-12,21-22,25,31-33H,13-14H2/t21-,22+,25+/m0/s1
InChIKey: TZVLZLHSPNMFFO-SGIRGMQISA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(ccc1C2=C([C@H]3[C@@H](C[C@@H]2O3)S(=O)(=O)N(CC(F)(F)F)c4ccc(cc4)O)c5ccc(cc5)O)O
CACTVS 3.385Oc1ccc(cc1)N(CC(F)(F)F)[S](=O)(=O)[CH]2C[CH]3O[CH]2C(=C3c4ccc(O)cc4)c5ccc(O)cc5
ACDLabs 12.01O=S(=O)(C1CC2OC1C(=C2c1ccc(O)cc1)c1ccc(O)cc1)N(CC(F)(F)F)c1ccc(O)cc1
OpenEye OEToolkits 2.0.7c1cc(ccc1C2=C(C3C(CC2O3)S(=O)(=O)N(CC(F)(F)F)c4ccc(cc4)O)c5ccc(cc5)O)O
CACTVS 3.385Oc1ccc(cc1)N(CC(F)(F)F)[S](=O)(=O)[C@@H]2C[C@@H]3O[C@H]2C(=C3c4ccc(O)cc4)c5ccc(O)cc5
Name:(1S,2R,4S,5S,6S)-N,5,6-tris(4-hydroxyphenyl)-N-(2,2,2-trifluoroethyl)-7-oxabicyclo[2.2.1]heptane-2-sulfonamide
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)(download the PDF file).
  • 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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