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BioLiP

PDB CCD ID: 46D
Number of entries in BioLiP: 1
Chemical formula: C15 H22 O14
InChI: InChI=1S/C15H22O14/c1-15(14(23)24)25-2-3-8(29-15)5(17)7(19)13(26-3)28-9-4(16)6(18)12(22)27-10(9)11(20)21/h3-10,12-13,16-19,22H,2H2,1H3,(H,20,21)(H,23,24)/t3-,4-,5-,6-,7+,8-,9+,10+,12?,13+,15+/m1/s1
InChIKey: GZJXZKGVHLWBOW-AISSFXTFSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0C[C@@]1(OC[C@@H]2[C@@H](O1)[C@@H]([C@@H]([C@@H](O2)O[C@H]3[C@@H]([C@H]([C@@H](O[C@@H]3C(=O)O)O)O)O)O)O)C(=O)O
OpenEye OEToolkits 1.5.0CC1(OCC2C(O1)C(C(C(O2)OC3C(C(C(OC3C(=O)O)O)O)O)O)O)C(=O)O
ACDLabs 10.04O=C(O)C3OC(O)C(O)C(O)C3OC1OC2COC(OC2C(O)C1O)(C(=O)O)C
CACTVS 3.341C[C]1(OC[CH]2O[CH](O[CH]3[CH](O)[CH](O)[CH](O)O[CH]3C(O)=O)[CH](O)[CH](O)[CH]2O1)C(O)=O
CACTVS 3.341C[C@@]1(OC[C@H]2O[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O)O[C@@H]3C(O)=O)[C@@H](O)[C@@H](O)[C@@H]2O1)C(O)=O
Name:(4AR,6R,7S,8R,8AR)-8-((5R,6R)-3-CARBOXY-TETRAHYDRO-4,5,6-TRIHYDROXY-2H-PYRAN-2-YLOXY)-HEXAHYDRO-6,7-DIHYDROXY-2-METHYLPYRANO[3,2-D][1,3]DIOXINE-2-CARBOXYLIC ACID);
4,6-O-(1-CARBOXYETHYLIDENE)-BETA-D-MANNOSE-(1->
4)-BETA-D-GLUCURONIC ACID
DrugBank: DB04596
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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