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BioLiP Library

PDB CCD ID: 7ET
Number of entries in BioLiP: 1
Chemical formula: C31 H32 F N O6 S
InChI: InChI=1S/C31H32FNO6S/c32-23-5-4-6-26(19-23)39-40(35,36)28-20-27-29(21-7-11-24(34)12-8-21)30(31(28)38-27)22-9-13-25(14-10-22)37-18-17-33-15-2-1-3-16-33/h4-14,19,27-28,31,34H,1-3,15-18,20H2/t27-,28+,31+/m0/s1
InChIKey: CDPBUZINJDWTIR-WTNLLYQRSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Oc1ccc(cc1)C2=C([C@@H]3O[C@H]2C[C@H]3[S](=O)(=O)Oc4cccc(F)c4)c5ccc(OCCN6CCCCC6)cc5
ACDLabs 12.01c1(O)ccc(cc1)C4=C(c3ccc(OCCN2CCCCC2)cc3)C5OC4CC5S(=O)(Oc6cc(ccc6)F)=O
OpenEye OEToolkits 2.0.6c1cc(cc(c1)F)OS(=O)(=O)[C@@H]2C[C@H]3C(=C([C@@H]2O3)c4ccc(cc4)OCCN5CCCCC5)c6ccc(cc6)O
CACTVS 3.385Oc1ccc(cc1)C2=C([CH]3O[CH]2C[CH]3[S](=O)(=O)Oc4cccc(F)c4)c5ccc(OCCN6CCCCC6)cc5
OpenEye OEToolkits 2.0.6c1cc(cc(c1)F)OS(=O)(=O)C2CC3C(=C(C2O3)c4ccc(cc4)OCCN5CCCCC5)c6ccc(cc6)O
Name:3-fluorophenyl (1S,2R,4S)-5-(4-hydroxyphenyl)-6-{4-[2-(piperidin-1-yl)ethoxy]phenyl}-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonate
ZINC: ZINC000584905354
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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