0HY

methyl (3R)-3-(7-amino-4,5-dioxo-1,4,5,6-tetrahydropyrimido[4,5-c]pyridazin-3-yl)butanoate

Created:	2012-03-19
Last modified:	2012-03-24

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1 entries where 0HY is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	33
Chiral Atom Count	1
Bond Count	34
Aromatic Bond Count	0

2D diagram of 0HY

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Chemical Component Summary
Name	methyl (3R)-3-(7-amino-4,5-dioxo-1,4,5,6-tetrahydropyrimido[4,5-c]pyridazin-3-yl)butanoate
Systematic Name (OpenEye OEToolkits)	methyl (3R)-3-[7-azanyl-4,5-bis(oxidanylidene)-1,6-dihydropyrimido[4,5-c]pyridazin-3-yl]butanoate
Formula	C₁₁ H₁₃ N₅ O₄
Molecular Weight	279.252
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(OC)CC(C1=NNC=2N=C(NC(=O)C=2C1=O)N)C
SMILES	CACTVS	3.370	COC(=O)C[CH](C)C1=NNC2=C(C(=O)NC(=N2)N)C1=O
SMILES	OpenEye OEToolkits	1.7.6	CC(CC(=O)OC)C1=NNC2=C(C1=O)C(=O)NC(=N2)N
Canonical SMILES	CACTVS	3.370	COC(=O)C[C@@H](C)C1=NNC2=C(C(=O)NC(=N2)N)C1=O
Canonical SMILES	OpenEye OEToolkits	1.7.6	C[C@H](CC(=O)OC)C1=NNC2=C(C1=O)C(=O)NC(=N2)N
InChI	InChI	1.03	InChI=1S/C11H13N5O4/c1-4(3-5(17)20-2)7-8(18)6-9(16-15-7)13-11(12)14-10(6)19/h4H,3H2,1-2H3,(H4,12,13,14,16,18,19)/t4-/m1/s1
InChIKey	InChI	1.03	JEWNFTGWEYCQGA-SCSAIBSYSA-N

Related Resource References

Resource Name	Reference
PubChem	135566688, 56928047

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.