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BioLiP

PDB CCD ID: 7I9
Number of entries in BioLiP: 4
Chemical formula: C36 H41 F3 N2 O6 S
InChI: InChI=1S/C36H41F3N2O6S/c1-45-29-17-11-27(12-18-29)41(24-36(37,38)39)48(43,44)32-23-31-33(25-7-13-28(42)14-8-25)34(35(32)47-31)26-9-15-30(16-10-26)46-22-6-5-21-40-19-3-2-4-20-40/h7-18,31-32,35,42H,2-6,19-24H2,1H3/t31-,32+,35+/m1/s1
InChIKey: BHYZLTYPLFWOQZ-RASJINCSSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=S(=O)(C1CC2OC1C(=C2c1ccc(O)cc1)c1ccc(OCCCCN2CCCCC2)cc1)N(CC(F)(F)F)c1ccc(OC)cc1
OpenEye OEToolkits 2.0.7COc1ccc(cc1)N(CC(F)(F)F)S(=O)(=O)[C@H]2C[C@@H]3C(=C([C@H]2O3)c4ccc(cc4)OCCCCN5CCCCC5)c6ccc(cc6)O
CACTVS 3.385COc1ccc(cc1)N(CC(F)(F)F)[S](=O)(=O)[CH]2C[CH]3O[CH]2C(=C3c4ccc(O)cc4)c5ccc(OCCCCN6CCCCC6)cc5
CACTVS 3.385COc1ccc(cc1)N(CC(F)(F)F)[S](=O)(=O)[C@H]2C[C@H]3O[C@@H]2C(=C3c4ccc(O)cc4)c5ccc(OCCCCN6CCCCC6)cc5
OpenEye OEToolkits 2.0.7COc1ccc(cc1)N(CC(F)(F)F)S(=O)(=O)C2CC3C(=C(C2O3)c4ccc(cc4)OCCCCN5CCCCC5)c6ccc(cc6)O
Name:(1R,2S,4R,5R,6R)-5-(4-hydroxyphenyl)-N-(4-methoxyphenyl)-6-(4-propoxyphenyl)-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).
  • 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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