BioLiP

PDB

BioLiP

PDB CCD ID:

UKT

Number of entries in BioLiP:

Chemical formula:

C7 H14 O5

InChI:

InChI=1S/C7H14O5/c8-2-3-4(9)1-5(10)7(12)6(3)11/h3-12H,1-2H2/t3-,4+,5+,6+,7+/m0/s1

InChIKey:

RRGKETGQYFXIFR-CQOGJGKDSA-N

SMILES:

Software	SMILES
CACTVS 3.385	OC[CH]1[CH](O)C[CH](O)[CH](O)[CH]1O
OpenEye OEToolkits 2.0.7	C1[C@H]([C@@H]([C@H]([C@@H]([C@@H]1O)O)O)CO)O
OpenEye OEToolkits 2.0.7	C1C(C(C(C(C1O)O)O)CO)O
CACTVS 3.385	OC[C@H]1[C@H](O)C[C@@H](O)[C@@H](O)[C@@H]1O

Name:

(1R,2R,3R,4S,5R)-4-(hydroxymethyl)cyclohexane-1,2,3,5-tetrol;
(1~{R},2~{R},3~{R},4~{S},5~{R})-4-(hydroxymethyl)cyclohexane-1,2,3,5-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).