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Summary Geometry Related PDB entries

0HY

Summary

Name:	methyl (3R)-3-(7-amino-4,5-dioxo-1,4,5,6-tetrahydropyrimido[4,5-c]pyridazin-3-yl)butanoate
Formula:	C11 H13 N5 O4
Formal charge:	0
Formula weight:	279.252 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	methyl (3R)-3-(7-amino-4,5-dioxo-1,4,5,6-tetrahydropyrimido[4,5-c]pyridazin-3-yl)butanoate
OpenEye OEToolkits	1.7.6	methyl (3R)-3-[7-azanyl-4,5-bis(oxidanylidene)-1,6-dihydropyrimido[4,5-c]pyridazin-3-yl]butanoate

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
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
SMILES_CANONICAL	CACTVS	3.370	COC(=O)C[C@@H](C)C1=NNC2=C(C(=O)NC(=N2)N)C1=O
SMILES	CACTVS	3.370	COC(=O)C[CH](C)C1=NNC2=C(C(=O)NC(=N2)N)C1=O
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	C[C@H](CC(=O)OC)C1=NNC2=C(C1=O)C(=O)NC(=N2)N
SMILES	OpenEye OEToolkits	1.7.6	CC(CC(=O)OC)C1=NNC2=C(C1=O)C(=O)NC(=N2)N

218500

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