BioLiP

PDB

BioLiP

PDB CCD ID:

0O3

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/h6H,1-4H2,(H,10,11)(H2,7,8,9)

InChIKey:

DFMXRQRICFHJAS-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=P(O)(O)OP(=O)(OCCC(=C)\CO)O
CACTVS 3.370	OCC(=C)CCO[P](O)(=O)O[P](O)(O)=O
OpenEye OEToolkits 1.7.6	C=C(CCOP(=O)(O)OP(=O)(O)O)CO

Name:

3-(hydroxymethyl)but-3-en-1-yl trihydrogen diphosphate

ZINC:

ZINC000033993538

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).