B52

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

Created:	2009-04-24
Last modified:	2011-06-04

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1 entries where B52 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	30
Chiral Atom Count	1
Bond Count	31
Aromatic Bond Count	0

2D diagram of B52

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Chemical Component Summary
Name	(2R)-2-(7-amino-1-methyl-4,5-dioxo-1,4,5,6-tetrahydropyrimido[4,5-c]pyridazin-3-yl)propanoic acid
Systematic Name (OpenEye OEToolkits)	(2R)-2-(7-amino-1-methyl-4,5-dioxo-6H-pyridazino[6,5-d]pyrimidin-3-yl)propanoic acid
Formula	C₁₀ H₁₁ N₅ O₄
Molecular Weight	265.225
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(O)C(C1=NN(C=2N=C(NC(=O)C=2C1=O)N)C)C
SMILES	CACTVS	3.341	C[CH](C(O)=O)C1=NN(C)C2=C(C(=O)NC(=N2)N)C1=O
SMILES	OpenEye OEToolkits	1.5.0	CC(C1=NN(C2=C(C1=O)C(=O)NC(=N2)N)C)C(=O)O
Canonical SMILES	CACTVS	3.341	C[C@@H](C(O)=O)C1=NN(C)C2=C(C(=O)NC(=N2)N)C1=O
Canonical SMILES	OpenEye OEToolkits	1.5.0	C[C@H](C1=NN(C2=C(C1=O)C(=O)NC(=N2)N)C)C(=O)O
InChI	InChI	1.03	InChI=1S/C10H11N5O4/c1-3(9(18)19)5-6(16)4-7(15(2)14-5)12-10(11)13-8(4)17/h3H,1-2H3,(H,18,19)(H3,11,12,13,17)/t3-/m1/s1
InChIKey	InChI	1.03	XUKTUWRGSZSUGO-GSVOUGTGSA-N

Related Resource References

Resource Name	Reference
PubChem	135566467, 44475967

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