0J4

(2R)-2-(7-amino-4,5-dioxo-1,4,5,6-tetrahydropyrimido[4,5-c]pyridazin-3-yl)propanoic acid

Created:	2012-01-20
Last modified:	2012-01-20

Find Related PDB Entry
1 entries where 0J4 is found as a standalone ligand

Find related ligands:

Similar Ligands (Stereospecific) Similar Ligands (including Stereoisomers) Similar Ligands (Quick Screen) Similar Ligands (Substructure Stereospecific) Similar Ligands (Substructure including Stereoisomers)

Chemical Details
Formal Charge	0
Atom Count	27
Chiral Atom Count	1
Bond Count	28
Aromatic Bond Count	0

2D diagram of 0J4

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	(2R)-2-(7-amino-4,5-dioxo-1,4,5,6-tetrahydropyrimido[4,5-c]pyridazin-3-yl)propanoic acid
Systematic Name (OpenEye OEToolkits)	(2R)-2-[7-azanyl-4,5-bis(oxidanylidene)-1,6-dihydropyrimido[4,5-c]pyridazin-3-yl]propanoic acid
Formula	C₉ H₉ N₅ O₄
Molecular Weight	251.199
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(O)C(C1=NNC=2N=C(NC(=O)C=2C1=O)N)C
SMILES	CACTVS	3.370	C[CH](C(O)=O)C1=NNC2=C(C(=O)NC(=N2)N)C1=O
SMILES	OpenEye OEToolkits	1.7.6	CC(C1=NNC2=C(C1=O)C(=O)NC(=N2)N)C(=O)O
Canonical SMILES	CACTVS	3.370	C[C@@H](C(O)=O)C1=NNC2=C(C(=O)NC(=N2)N)C1=O
Canonical SMILES	OpenEye OEToolkits	1.7.6	C[C@H](C1=NNC2=C(C1=O)C(=O)NC(=N2)N)C(=O)O
InChI	InChI	1.03	InChI=1S/C9H9N5O4/c1-2(8(17)18)4-5(15)3-6(14-13-4)11-9(10)12-7(3)16/h2H,1H3,(H,17,18)(H4,10,11,12,14,15,16)/t2-/m1/s1
InChIKey	InChI	1.03	GMTZUGVMBRNPHI-UWTATZPHSA-N

Related Resource References

Resource Name	Reference
PubChem	56928048, 135566691

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.