BioLiP

PDB

BioLiP

PDB CCD ID:

69I

Number of entries in BioLiP:

Chemical formula:

C7 H17 O15 P3

InChI:

InChI=1S/C7H17O15P3/c8-1-3-6(21-24(13,14)15)7(22-25(16,17)18)5(9)4(20-3)2-19-23(10,11)12/h3-9H,1-2H2,(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)/t3-,4+,5+,6-,7-/m1/s1

InChIKey:

OTRMZOXLRJYKRS-VOQCIKJUSA-N

SMILES:

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

Name:

beta-D-glucopyranosylmethanol 3,4,1'-trisphosphate;
[(2S,3S,4R,5R,6R)-6-(hydroxymethyl)-3-oxidanyl-4,5-diphosphonooxy-oxan-2-yl]methyl 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).