BioLiP

PDB

BioLiP

PDB CCD ID:

5AI

Number of entries in BioLiP:

Chemical formula:

C6 H15 O15 P3

InChI:

InChI=1S/C6H15O15P3/c7-1-2-4(19-22(9,10)11)5(20-23(12,13)14)3(8)6(18-2)21-24(15,16)17/h2-8H,1H2,(H2,9,10,11)(H2,12,13,14)(H2,15,16,17)/t2-,3-,4-,5-,6-/m1/s1

InChIKey:

IXJMLEYTDGNHLU-QZABAPFNSA-N

SMILES:

Software	SMILES
CACTVS 3.385	OC[C@H]1O[C@H](O[P](O)(O)=O)[C@H](O)[C@@H](O[P](O)(O)=O)[C@@H]1O[P](O)(O)=O
CACTVS 3.385	OC[CH]1O[CH](O[P](O)(O)=O)[CH](O)[CH](O[P](O)(O)=O)[CH]1O[P](O)(O)=O
OpenEye OEToolkits 2.0.7	C(C1C(C(C(C(O1)OP(=O)(O)O)O)OP(=O)(O)O)OP(=O)(O)O)O
OpenEye OEToolkits 2.0.7	C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OP(=O)(O)O)O)OP(=O)(O)O)OP(=O)(O)O)O

Name:

alpha-D-glucopyranosyl 1,3,4-trisphosphate;
[(2R,3R,4R,5R,6R)-2-(hydroxymethyl)-5-oxidanyl-3,6-diphosphonooxy-oxan-4-yl] dihydrogen phosphate

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).