BioLiP

PDB

BioLiP

PDB CCD ID:

S9R

Number of entries in BioLiP:

Chemical formula:

C6 H14 O8 P2

InChI:

InChI=1S/C6H14O8P2/c1-2-6(5-7)3-4-13-16(11,12)14-15(8,9)10/h3,7H,2,4-5H2,1H3,(H,11,12)(H2,8,9,10)/b6-3+

InChIKey:

DIWVCVDIGMPHFB-ZZXKWVIFSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC\C(CO)=C/CO[P](O)(=O)O[P](O)(O)=O
OpenEye OEToolkits 2.0.7	CCC(=CCOP(=O)(O)OP(=O)(O)O)CO
OpenEye OEToolkits 2.0.7	CC/C(=C\COP(=O)(O)OP(=O)(O)O)/CO
CACTVS 3.385	CCC(CO)=CCO[P](O)(=O)O[P](O)(O)=O

Name:

[(E)-3-(hydroxymethyl)pent-2-enyl] phosphono 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).