BioLiP

PDB

BioLiP

PDB CCD ID:

0CM

Number of entries in BioLiP:

Chemical formula:

C4 H8 O7 P2

InChI:

InChI=1S/C4H8O7P2/c1-2-3-4-10-13(8,9)11-12(5,6)7/h4H2,1H3,(H,8,9)(H2,5,6,7)

InChIKey:

MMKJTWNLJFDOFE-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.370	CC#CCO[P](O)(=O)O[P](O)(O)=O
ACDLabs 12.01	O=P(O)(O)OP(=O)(OCC#CC)O
OpenEye OEToolkits 1.7.6	CC#CCOP(=O)(O)OP(=O)(O)O

Name:

but-2-yn-1-yl trihydrogen diphosphate

ZINC:

ZINC000098207790

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).