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BioLiP

PDB CCD ID: 7Q5
Number of entries in BioLiP: 4
Chemical formula: C30 H26 F3 N O7 S
InChI: InChI=1S/C30H26F3NO7S/c1-40-26(37)15-4-18-2-9-21(10-3-18)34(17-30(31,32)33)42(38,39)25-16-24-27(19-5-11-22(35)12-6-19)28(29(25)41-24)20-7-13-23(36)14-8-20/h2-15,24-25,29,35-36H,16-17H2,1H3/t24-,25+,29+/m0/s1
InChIKey: GXSHDDRAERIASI-BOCWGRARSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COC(=O)C=Cc1ccc(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(\C=C/C(=O)OC)cc1
OpenEye OEToolkits 2.0.7COC(=O)C=Cc1ccc(cc1)N(CC(F)(F)F)S(=O)(=O)C2CC3C(=C(C2O3)c4ccc(cc4)O)c5ccc(cc5)O
OpenEye OEToolkits 2.0.7COC(=O)/C=C\c1ccc(cc1)N(CC(F)(F)F)S(=O)(=O)[C@@H]2C[C@H]3C(=C([C@@H]2O3)c4ccc(cc4)O)c5ccc(cc5)O
CACTVS 3.385COC(=O)\C=C/c1ccc(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:methyl 3-(4-{[(1S,2R,4S)-5,6-bis(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonyl](2,2,2-trifluoroethyl)amino}phenyl)prop-2-enoate
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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