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- ChemComp-9X9: 3,5-bis(azanyl)-N-carbamimidoyl-6-(2-methoxypyrimidin-5-yl)pyrazi... -

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Basic information

EntryDatabase: PDB chemical components / ID: 9X9
NameName: 3,5-bis(azanyl)-N-carbamimidoyl-6-(2-methoxypyrimidin-5-yl)pyrazine-2-carboxamide

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Chemical information

Composition
Formula: C11H13N9O2 / Number of atoms: 35 / Formula weight: 303.28 / Formal charge: 0
Others

6ag2

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 9X9 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6AG2
History
Create componentAug 22, 2018
Initial releaseSep 18, 2019
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385COc1ncc(cn1)c2nc(c(N)nc2N)C(=O)NC(N)=N
OpenEye OEToolkits 2.0.6COc1ncc(cn1)c2c(nc(c(n2)C(=O)NC(=N)N)N)N

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SMILES CANONICAL

CACTVS 3.385COc1ncc(cn1)c2nc(c(N)nc2N)C(=O)NC(N)=N
OpenEye OEToolkits 2.0.6[H]/N=C(/N)\NC(=O)c1c(nc(c(n1)c2cnc(nc2)OC)N)N

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InChI

InChI 1.03InChI=1S/C11H13N9O2/c1-22-11-16-2-4(3-17-11)5-7(12)19-8(13)6(18-5)9(21)20-10(14)15/h2-3H,1H3,(H4,12,13,19)(H4,14,15,20,21)

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InChIKey

InChI 1.03XFGYFQDKMRBURI-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-6ag2:
uPA-HMA

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