BioLiP

PDB

BioLiP

PDB CCD ID:

0K2

Number of entries in BioLiP:

Chemical formula:

C4 H10 O8 P2

InChI:

InChI=1S/C4H10O8P2/c5-3-1-2-4-11-14(9,10)12-13(6,7)8/h3H,1-2,4H2,(H,9,10)(H2,6,7,8)

InChIKey:

NNKWBPRTAQVCDC-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.370	O[P](O)(=O)O[P](O)(=O)OCCCC=O
ACDLabs 12.01	O=P(O)(O)OP(=O)(OCCCC=O)O
OpenEye OEToolkits 1.7.6	C(CC=O)COP(=O)(O)OP(=O)(O)O

Name:

4-oxobutyl trihydrogen diphosphate

ZINC:

ZINC000038159031

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).