BioLiP

PDB

BioLiP

PDB CCD ID:

SIV

Number of entries in BioLiP:

Chemical formula:

C6 H8 O7

InChI:

InChI=1S/C6H8O7/c7-2-1-12-6(11)3(2)13-4(8)5(6,9)10/h2-3,7,9-11H,1H2/t2-,3+,6-/m0/s1

InChIKey:

QPPOKIPSRPKDEM-VPGXFDHMSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	OC1COC2(O)C1OC(=O)C2(O)O
OpenEye OEToolkits 2.0.7	C1[C@@H]([C@@H]2[C@](O1)(C(C(=O)O2)(O)O)O)O
OpenEye OEToolkits 2.0.7	C1C(C2C(O1)(C(C(=O)O2)(O)O)O)O
CACTVS 3.385	O[CH]1CO[C]2(O)[CH]1OC(=O)C2(O)O
CACTVS 3.385	O[C@H]1CO[C@@]2(O)[C@@H]1OC(=O)C2(O)O

Name:

(3aS,6S,6aR)-3,3,3a,6-tetrahydroxytetrahydrofuro[3,2-b]furan-2(3H)-one (non-preferred name)

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).