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BioLiP

PDB CCD ID: 0U8
Number of entries in BioLiP: 4
Chemical formula: C12 H20 O10
InChI: InChI=1S/C12H20O10/c13-3-11-10(18)8(16)6(22-11)2-20-12(4-14)9(17)7(15)5(21-12)1-19-11/h5-10,13-18H,1-4H2/t5-,6-,7-,8-,9+,10+,11-,12-/m1/s1
InChIKey: WMUHBTATSZQNJG-TWOHWVPZSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6C1C2C(C(C(O2)(OCC3C(C(C(O1)(O3)CO)O)O)CO)O)O
OpenEye OEToolkits 1.7.6C1[C@@H]2[C@H]([C@@H]([C@@](O2)(OC[C@@H]3[C@H]([C@@H]([C@](O1)(O3)CO)O)O)CO)O)O
CACTVS 3.370OC[C@@]12OC[C@H]3O[C@@](CO)(OC[C@@H](O1)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]3O
ACDLabs 12.01O1CC3OC(OCC2OC1(CO)C(O)C2O)(CO)C(O)C3O
CACTVS 3.370OC[C]12OC[CH]3O[C](CO)(OC[CH](O1)[CH](O)[CH]2O)[CH](O)[CH]3O
Name:(1R,4R,5S,6S,7R,10R,11S,12S)-1,7-bis(hydroxymethyl)-2,8,13,14-tetraoxatricyclo[8.2.1.1~4,7~]tetradecane-5,6,11,12-tetrol
ZINC: ZINC000015043123
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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