BioLiP

PDB

BioLiP

PDB CCD ID:

H6P

Number of entries in BioLiP:

Chemical formula:

C5 H12 O8 P2

InChI:

InChI=1S/C5H12O8P2/c1-5(4-6)2-3-12-15(10,11)13-14(7,8)9/h2,6H,3-4H2,1H3,(H,10,11)(H2,7,8,9)/b5-2+

InChIKey:

MDSIZRKJVDMQOQ-GORDUTHDSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.2	CC(=CCOP(=O)(O)OP(=O)(O)O)CO
ACDLabs 12.01	O=P(O)(O)OP(=O)(OC\C=C(/C)CO)O
CACTVS 3.370	CC(CO)=CCO[P](O)(=O)O[P](O)(O)=O
OpenEye OEToolkits 1.7.2	C/C(=C\CO[P@@](=O)(O)OP(=O)(O)O)/CO
CACTVS 3.370	C\C(CO)=C/CO[P](O)(=O)O[P](O)(O)=O

Name:

(2E)-4-hydroxy-3-methylbut-2-en-1-yl trihydrogen diphosphate

ChEMBL:

CHEMBL145233

ZINC:

ZINC000008436838

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).