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BioLiP

PDB CCD ID: DED
Number of entries in BioLiP: 4
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:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CN(C)CCO[P@@](=O)(O)OP(=O)(O)O
CACTVS 3.341CN(C)CCO[P@](O)(=O)O[P](O)(O)=O
CACTVS 3.341CN(C)CCO[P](O)(=O)O[P](O)(O)=O
ACDLabs 10.04O=P(OP(=O)(OCCN(C)C)O)(O)O
OpenEye OEToolkits 1.5.0CN(C)CCOP(=O)(O)OP(=O)(O)O
Name:2-DIMETHYLAMINO-ETHYL-DIPHOSPHATE
ChEMBL: CHEMBL1232165
DrugBank: DB03165
ZINC: ZINC000012503144
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L 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).

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