BioLiP

PDB

BioLiP

PDB CCD ID:

OJ6

Number of entries in BioLiP:

Chemical formula:

C6 H12 O4

InChI:

InChI=1S/C6H12O4/c7-3-1-2-4(8)6(10)5(3)9/h3-10H,1-2H2/t3-,4+,5-,6-/m0/s1

InChIKey:

WESBWDZFWNIVRV-FSIIMWSLSA-N

SMILES:

Software	SMILES
CACTVS 3.385	O[C@@H]1CC[C@H](O)[C@H](O)[C@H]1O
OpenEye OEToolkits 2.0.7	C1C[C@@H]([C@@H]([C@H]([C@@H]1O)O)O)O
OpenEye OEToolkits 2.0.7	C1CC(C(C(C1O)O)O)O
CACTVS 3.385	O[CH]1CC[CH](O)[CH](O)[CH]1O
ACDLabs 14.52	OC1CCC(O)C(O)C1O

Name:

(1~{S},2~{S},3~{S},4~{R})-cyclohexane-1,2,3,4-tetrol

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).