BioLiP

PDB

BioLiP

PDB CCD ID:

CWI

Number of entries in BioLiP:

Chemical formula:

C10 H25 O18 P3

InChI:

InChI=1S/C10H25O18P3/c11-5(1-25-29(17,18)19)9(15)7(13)3-27-31(23,24)28-4-8(14)10(16)6(12)2-26-30(20,21)22/h5-16H,1-4H2,(H,23,24)(H2,17,18,19)(H2,20,21,22)/t5-,6+,7+,8-,9-,10+

InChIKey:

WSKFFGXJZASWLI-UXAOAXNSSA-N

SMILES:

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

Name:

[(2~{R},3~{S},4~{S})-2,3,4-tris(oxidanyl)-5-phosphonooxy-pentyl] [(2~{S},3~{R},4~{R})-2,3,4-tris(oxidanyl)-5-phosphonooxy-pentyl] 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).