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BioLiP

PDB CCD ID: 7OR
Number of entries in BioLiP: 4
Chemical formula: C34 H30 F3 N O6 S
InChI: InChI=1S/C34H30F3NO6S/c1-42-27-17-11-25(12-18-27)38(21-34(35,36)37)45(40,41)30-19-29-31(23-7-13-26(39)14-8-23)32(33(30)44-29)24-9-15-28(16-10-24)43-20-22-5-3-2-4-6-22/h2-18,29-30,33,39H,19-21H2,1H3/t29-,30+,33+/m0/s1
InChIKey: WSABYNWCWBIYDH-AARCXHMLSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7COc1ccc(cc1)N(CC(F)(F)F)S(=O)(=O)C2CC3C(=C(C2O3)c4ccc(cc4)OCc5ccccc5)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(OCc6ccccc6)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(OCc6ccccc6)cc5
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)OCc5ccccc5)c6ccc(cc6)O
ACDLabs 12.01O=S(=O)(C1CC2OC1C(=C2c1ccc(O)cc1)c1ccc(OCc2ccccc2)cc1)N(CC(F)(F)F)c1ccc(OC)cc1
Name:(1S,2R,4S)-6-[4-(benzyloxy)phenyl]-5-(4-hydroxyphenyl)-N-(4-methoxyphenyl)-N-(2,2,2-trifluoroethyl)-7-oxabicyclo[2.2.1]hept-5-ene-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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