BioLiP

PDB

BioLiP

PDB CCD ID:

BO0

Number of entries in BioLiP:

Chemical formula:

C7 H12 O4

InChI:

InChI=1S/C7H12O4/c8-2-3-1-4-7(11-4)6(10)5(3)9/h3-10H,1-2H2/t3-,4-,5-,6+,7-/m1/s1

InChIKey:

CQDNTUVVKVNNOI-BNWJMWRWSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	C1[C@@H]([C@H]([C@@H]([C@H]2[C@@H]1O2)O)O)CO
CACTVS 3.385	OC[C@H]1C[C@H]2O[C@H]2[C@@H](O)[C@@H]1O
OpenEye OEToolkits 2.0.6	C1C(C(C(C2C1O2)O)O)CO
CACTVS 3.385	OC[CH]1C[CH]2O[CH]2[CH](O)[CH]1O

Name:

(1~{S},2~{S},3~{R},4~{R},6~{R})-4-(hydroxymethyl)-7-oxabicyclo[4.1.0]heptane-2,3-diol

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).