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BioLiP

PDB CCD ID: 8VR
Number of entries in BioLiP: 2
Chemical formula: C9 H14 O8
InChI: InChI=1S/C9H14O8/c1-9(8(13)14)15-2-3-6(17-9)4(10)5(11)7(12)16-3/h3-7,10-12H,2H2,1H3,(H,13,14)/t3-,4-,5-,6+,7-,9-/m1/s1
InChIKey: QVVFNJUJKXWFAU-CECBSOHTSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC1(OCC2C(O1)C(C(C(O2)O)O)O)C(=O)O
CACTVS 3.385C[C]1(OC[CH]2O[CH](O)[CH](O)[CH](O)[CH]2O1)C(O)=O
CACTVS 3.385C[C@]1(OC[C@H]2O[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O1)C(O)=O
OpenEye OEToolkits 2.0.6C[C@]1(OC[C@@H]2[C@H](O1)[C@@H]([C@H]([C@@H](O2)O)O)O)C(=O)O
Name:(2R,4aR,6R,7R,8R,8aR)-2-methyl-6,7,8-tris(oxidanyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2-carboxylic acid
DrugBank: DB04386
ZINC: ZINC000053683520
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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