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- ChemComp-Z17: (3R)-3-(7-amino-1-methyl-4,5-dioxo-1,4,5,6-tetrahydropyrimido[4,5... -

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Basic information

EntryDatabase: PDB chemical components / ID: Z17
NameName: (3R)-3-(7-amino-1-methyl-4,5-dioxo-1,4,5,6-tetrahydropyrimido[4,5-c]pyridazin-3-yl)butanoic acid

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Chemical information

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

4d9p

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: Z17 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4D9P
History
Create componentJan 20, 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(O)CC(C1=NN(C=2N=C(NC(=O)C=2C1=O)N)C)C
CACTVS 3.370C[CH](CC(O)=O)C1=NN(C)C2=C(C(=O)NC(=N2)N)C1=O
OpenEye OEToolkits 1.7.6CC(CC(=O)O)C1=NN(C2=C(C1=O)C(=O)NC(=N2)N)C

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SMILES CANONICAL

CACTVS 3.370C[C@H](CC(O)=O)C1=NN(C)C2=C(C(=O)NC(=N2)N)C1=O
OpenEye OEToolkits 1.7.6C[C@H](CC(=O)O)C1=NN(C2=C(C1=O)C(=O)NC(=N2)N)C

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InChI

InChI 1.03InChI=1S/C11H13N5O4/c1-4(3-5(17)18)7-8(19)6-9(16(2)15-7)13-11(12)14-10(6)20/h4H,3H2,1-2H3,(H,17,18)(H3,12,13,14,20)/t4-/m1/s1

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InChIKey

InChI 1.03SXWJQNIIWHUAJQ-SCSAIBSYSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 1 items

PDB-4d9p:
Crystal structure of B. anthracis DHPS with compound 17

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