BioLiP

PDB

BioLiP

PDB CCD ID:

TLW

Number of entries in BioLiP:

Chemical formula:

C8 H14 O7

InChI:

InChI=1S/C8H14O7/c9-2-4(11)7-6(12)3(10)1-5(15-7)8(13)14/h3-7,9-12H,1-2H2,(H,13,14)/t3-,4-,5-,6-,7-/m1/s1

InChIKey:

ANWKOKWAJKGXFO-NYMZXIIRSA-N

SMILES:

Software	SMILES
CACTVS 3.385	OC[CH](O)[CH]1O[CH](C[CH](O)[CH]1O)C(O)=O
CACTVS 3.385	OC[C@@H](O)[C@H]1O[C@H](C[C@@H](O)[C@H]1O)C(O)=O
OpenEye OEToolkits 2.0.7	C1C(C(C(OC1C(=O)O)C(CO)O)O)O
OpenEye OEToolkits 2.0.7	C1[C@H]([C@H]([C@H](O[C@H]1C(=O)O)[C@@H](CO)O)O)O

Name:

(2~{R},4~{R},5~{R},6~{R})-6-[(1~{R})-1,2-bis(oxidanyl)ethyl]-4,5-bis(oxidanyl)oxane-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).