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BioLiP

PDB CCD ID: C5K
Number of entries in BioLiP: 1
Chemical formula: C28 H45 F3 O13
InChI: InChI=1S/C28H45F3O13/c1-12-6-5-9-14(22(12)43-26-20(36)18(34)19(35)24(44-26)28(29,30)31)41-27-21(37)23(17(33)16(11-32)42-27)40-15(25(38)39)10-13-7-3-2-4-8-13/h12-24,26-27,32-37H,2-11H2,1H3,(H,38,39)/t12-,14+,15-,16+,17-,18+,19-,20-,21+,22+,23-,24+,26+,27+/m0/s1
InChIKey: JDXQMUQQSZVOLW-RNHQIZETSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[C@H]1CCC[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H](CC3CCCCC3)C(O)=O)[C@H]2O)[C@@H]1O[C@@H]4O[C@H]([C@@H](O)[C@@H](O)[C@@H]4O)C(F)(F)F
OpenEye OEToolkits 2.0.6CC1CCCC(C1OC2C(C(C(C(O2)C(F)(F)F)O)O)O)OC3C(C(C(C(O3)CO)O)OC(CC4CCCCC4)C(=O)O)O
OpenEye OEToolkits 2.0.6C[C@H]1CCC[C@H]([C@@H]1O[C@H]2[C@H]([C@@H]([C@@H]([C@@H](O2)C(F)(F)F)O)O)O)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O[C@@H](CC4CCCCC4)C(=O)O)O
CACTVS 3.385C[CH]1CCC[CH](O[CH]2O[CH](CO)[CH](O)[CH](O[CH](CC3CCCCC3)C(O)=O)[CH]2O)[CH]1O[CH]4O[CH]([CH](O)[CH](O)[CH]4O)C(F)(F)F
Name:(2~{S})-3-cyclohexyl-2-[(2~{R},3~{S},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-6-[(1~{R},2~{R},3~{S})-3-methyl-2-[(2~{R},3~{S},4~{R},5~{S},6~{R})-3,4,5-tris(oxidanyl)-6-(trifluoromethyl)oxan-2-yl]oxy-cyclohexyl]oxy-3,5-bis(oxidanyl)oxan-4-yl]oxy-propanoic acid
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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