BioLiP

PDB

BioLiP

PDB CCD ID:

8HS

Number of entries in BioLiP:

Chemical formula:

C7 H14 N O8 P

InChI:

InChI=1S/C7H14NO8P/c1-7(2)15-4(3-14-17(11,12)13)5(16-7)6(9)8-10/h4-5,10H,3H2,1-2H3,(H,8,9)(H2,11,12,13)/t4-,5-/m1/s1

InChIKey:

DVFAQEVWJBLFDS-RFZPGFLSSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	CC1(OC(C(=O)NO)C(COP(O)(=O)O)O1)C
OpenEye OEToolkits 2.0.6	CC1(OC(C(O1)C(=O)NO)COP(=O)(O)O)C
CACTVS 3.385	CC1(C)O[CH](CO[P](O)(O)=O)[CH](O1)C(=O)NO
OpenEye OEToolkits 2.0.6	CC1(O[C@@H]([C@@H](O1)C(=O)NO)COP(=O)(O)O)C
CACTVS 3.385	CC1(C)O[C@H](CO[P](O)(O)=O)[C@@H](O1)C(=O)NO

Name:

[(4R,5R)-5-(hydroxycarbamoyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl dihydrogen phosphate

ChEMBL:

CHEMBL324609

ZINC:

ZINC000013580535

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).