BioLiP

PDB

BioLiP

PDB CCD ID:

A1EN6

Number of entries in BioLiP:

Chemical formula:

C9 H19 O11 P

InChI:

InChI=1S/C9H19O11P/c10-1-4(2-11)19-21(16,17)20-8-6(13)5(3-12)18-9(15)7(8)14/h4-15H,1-3H2,(H,16,17)/t5-,6+,7-,8+,9?/m1/s1

InChIKey:

BDRVCGPVRLPPFA-LOHXVAINSA-N

SMILES:

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

Name:

1,3-bis(oxidanyl)propan-2-yl [(2~{R},3~{S},4~{S},5~{R})-2-(hydroxymethyl)-3,5,6-tris(oxidanyl)oxan-4-yl] hydrogen 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).