8EL

2-[3-[(4-azanyl-2-methyl-pyrimidin-5-yl)methyl]-4-methyl-2H-1,3-thiazol-5-yl]ethyl phosphono hydrogen phosphate

Created:	2017-06-20
Last modified:	2018-04-25

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6 entries where 8EL is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	46
Chiral Atom Count	0
Bond Count	47
Aromatic Bond Count	6

2D diagram of 8EL

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Chemical Component Summary
Name	2-[3-[(4-azanyl-2-methyl-pyrimidin-5-yl)methyl]-4-methyl-2H-1,3-thiazol-5-yl]ethyl phosphono hydrogen phosphate
Systematic Name (OpenEye OEToolkits)	2-[3-[(4-azanyl-2-methyl-pyrimidin-5-yl)methyl]-4-methyl-2~{H}-1,3-thiazol-5-yl]ethyl phosphono hydrogen phosphate
Formula	C₁₂ H₂₀ N₄ O₇ P₂ S
Molecular Weight	426.322
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	Cc1ncc(CN2CSC(=C2C)CCO[P](O)(=O)O[P](O)(O)=O)c(N)n1
SMILES	OpenEye OEToolkits	2.0.6	Cc1ncc(c(n1)N)CN2CSC(=C2C)CCOP(=O)(O)OP(=O)(O)O
Canonical SMILES	CACTVS	3.385	Cc1ncc(CN2CSC(=C2C)CCO[P](O)(=O)O[P](O)(O)=O)c(N)n1
Canonical SMILES	OpenEye OEToolkits	2.0.6	Cc1ncc(c(n1)N)CN2CSC(=C2C)CCOP(=O)(O)OP(=O)(O)O
InChI	InChI	1.03	InChI=1S/C12H20N4O7P2S/c1-8-11(3-4-22-25(20,21)23-24(17,18)19)26-7-16(8)6-10-5-14-9(2)15-12(10)13/h5H,3-4,6-7H2,1-2H3,(H,20,21)(H2,13,14,15)(H2,17,18,19)
InChIKey	InChI	1.03	FCUXBJDJFWOWMD-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	444421

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.