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- ChemComp-0HY: methyl (3R)-3-(7-amino-4,5-dioxo-1,4,5,6-tetrahydropyrimido[4,5-c... -

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Basic information

EntryDatabase: PDB chemical components / ID: 0HY
NameName: methyl (3R)-3-(7-amino-4,5-dioxo-1,4,5,6-tetrahydropyrimido[4,5-c]pyridazin-3-yl)butanoate

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Chemical information

Composition
Formula: C11H13N5O4 / Number of atoms: 33 / Formula weight: 279.252 / Formal charge: 0
Others

4d8a

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 0HY / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4D8A
History
Create componentMar 19, 2012
Other modificationMar 24, 2012
External linksUniChem / ChemSpider / PubChem / ZINC / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 12.01O=C(OC)CC(C1=NNC=2N=C(NC(=O)C=2C1=O)N)C
CACTVS 3.370COC(=O)C[CH](C)C1=NNC2=C(C(=O)NC(=N2)N)C1=O
OpenEye OEToolkits 1.7.6CC(CC(=O)OC)C1=NNC2=C(C1=O)C(=O)NC(=N2)N

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SMILES CANONICAL

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

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InChI

InChI 1.03InChI=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

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InChIKey

InChI 1.03JEWNFTGWEYCQGA-SCSAIBSYSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 1 items

PDB-4d8a:
Crystal structure of B. anthracis DHPS with compound 21

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