BioLiP

PDB

BioLiP

PDB CCD ID:

SE6

Number of entries in BioLiP:

Chemical formula:

C7 H14 O8 P2

InChI:

InChI=1S/C7H14O8P2/c1-2-3-7(6-8)4-5-14-17(12,13)15-16(9,10)11/h2,4,8H,1,3,5-6H2,(H,12,13)(H2,9,10,11)/b7-4+

InChIKey:

RHMQIVMXZYACOO-QPJJXVBHSA-N

SMILES:

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

Name:

[(2E)-3-(hydroxymethyl)hexa-2,5-dienyl] 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).