BioLiP

PDB

BioLiP

PDB CCD ID:

DED

Number of entries in BioLiP:

Chemical formula:

C4 H13 N O7 P2

InChI:

InChI=1S/C4H13NO7P2/c1-5(2)3-4-11-14(9,10)12-13(6,7)8/h3-4H2,1-2H3,(H,9,10)(H2,6,7,8)

InChIKey:

QGKJQRINUQGSJM-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	CN(C)CCO[P@@](=O)(O)OP(=O)(O)O
CACTVS 3.341	CN(C)CCO[P@](O)(=O)O[P](O)(O)=O
CACTVS 3.341	CN(C)CCO[P](O)(=O)O[P](O)(O)=O
ACDLabs 10.04	O=P(OP(=O)(OCCN(C)C)O)(O)O
OpenEye OEToolkits 1.5.0	CN(C)CCOP(=O)(O)OP(=O)(O)O

Name:

2-DIMETHYLAMINO-ETHYL-DIPHOSPHATE

ChEMBL:

CHEMBL1232165

DrugBank:

DB03165

ZINC:

ZINC000012503144

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).