BioLiP

PDB

BioLiP

PDB CCD ID:

X6N

Number of entries in BioLiP:

Chemical formula:

C7 H15 O9 P

InChI:

InChI=1S/C7H15O9P/c1-14-6-4(9)5(16-17(11,12)13)3(2-8)15-7(6)10/h3-10H,2H2,1H3,(H2,11,12,13)/t3-,4+,5-,6+,7?/m1/s1

InChIKey:

NLMCYSYQBJOKBW-MSPRSRQBSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CO[C@@H]1[C@@H](O)O[C@H](CO)[C@@H](O[P](O)(O)=O)[C@@H]1O
OpenEye OEToolkits 2.0.7	COC1C(C(C(OC1O)CO)OP(=O)(O)O)O
CACTVS 3.385	CO[CH]1[CH](O)O[CH](CO)[CH](O[P](O)(O)=O)[CH]1O
OpenEye OEToolkits 2.0.7	CO[C@H]1[C@H]([C@@H]([C@H](OC1O)CO)OP(=O)(O)O)O

Name:

[(2~{R},3~{S},4~{R},5~{S})-2-(hydroxymethyl)-5-methoxy-4,6-bis(oxidanyl)oxan-3-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).