BioLiP

PDB

BioLiP

PDB CCD ID:

D8X

Number of entries in BioLiP:

Chemical formula:

C8 H17 O8 P

InChI:

InChI=1S/C8H17O8P/c1-5(2)3-6(9)8(11,12)7(10)4-16-17(13,14)15/h5,7,10-12H,3-4H2,1-2H3,(H2,13,14,15)/t7-/m0/s1

InChIKey:

JMUSONIELWHGQU-ZETCQYMHSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	CC(C)CC(=O)C(C(COP(=O)(O)O)O)(O)O
CACTVS 3.385	CC(C)CC(=O)C(O)(O)[CH](O)CO[P](O)(O)=O
ACDLabs 12.01	O=P(OCC(O)C(O)(O)C(=O)CC(C)C)(O)O
CACTVS 3.385	CC(C)CC(=O)C(O)(O)[C@@H](O)CO[P](O)(O)=O
OpenEye OEToolkits 1.7.6	CC(C)CC(=O)C([C@H](COP(=O)(O)O)O)(O)O

Name:

(2S)-2,3,3-trihydroxy-6-methyl-4-oxoheptyl dihydrogen phosphate

ZINC:

ZINC000098208785

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).