BioLiP

PDB

BioLiP

PDB CCD ID:

A1I9U

Number of entries in BioLiP:

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-/m0/s1

InChIKey:

QVVFNJUJKXWFAU-QTMLJZJBSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC1(OCC2C(O1)C(C(C(O2)O)O)O)C(=O)O
CACTVS 3.385	C[C]1(OC[CH]2O[CH](O)[CH](O)[CH](O)[CH]2O1)C(O)=O
OpenEye OEToolkits 2.0.7	C[C@@]1(OC[C@H]2[C@H](O1)[C@@H]([C@@H]([C@@H](O2)O)O)O)C(=O)O
CACTVS 3.385	C[C@@]1(OC[C@@H]2O[C@@H](O)[C@@H](O)[C@@H](O)[C@H]2O1)C(O)=O

Name:

(2~{S},4~{a}~{S},6~{R},7~{S},8~{R},8~{a}~{R})-2-methyl-6,7,8-tris(oxidanyl)-4,4~{a},6,7,8,8~{a}-hexahydropyrano[3,2-d][1,3]dioxine-2-carboxylic acid

Reference:

Chengxin Zhang, Xi Zhang, Lydia 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).