BioLiP

PDB

BioLiP

PDB CCD ID:

I1N

Number of entries in BioLiP:

Chemical formula:

C6 H10 O6

InChI:

InChI=1S/C6H10O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-5,7-11H/t1-,2-,3+,4-,5-/m0/s1

InChIKey:

VYEGBDHSGHXOGT-REJXVDBHSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	C1(C(C(C(=O)C(C1O)O)O)O)O
CACTVS 3.341	O[C@H]1[C@H](O)[C@H](O)C(=O)[C@@H](O)[C@@H]1O
OpenEye OEToolkits 1.5.0	C1([C@@H]([C@@H](C(=O)[C@H]([C@@H]1O)O)O)O)O
ACDLabs 10.04	O=C1C(O)C(O)C(O)C(O)C1O
CACTVS 3.341	O[CH]1[CH](O)[CH](O)C(=O)[CH](O)[CH]1O

Name:

(2S,3R,4R,5S,6S)-2,3,4,5,6-PENTAHYDROXYCYCLOHEXANONE

ChEMBL:

CHEMBL1233489

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).