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- ChemComp-41G: 5-[2-(2-azanyl-7-methyl-6-oxidanylidene-1H-purin-9-ium-9-yl)ethan... -

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Basic information

EntryDatabase: PDB chemical components / ID: 41G
NameName: 5-[2-(2-azanyl-7-methyl-6-oxidanylidene-1H-purin-9-ium-9-yl)ethanoyl]-2-oxidanyl-benzoic acid

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Chemical information

Composition
Formula: C15H14N5O5 / Number of atoms: 39 / Formula weight: 344.302 / Formal charge: 1
Others

4cb7

Type: non-polymer / PDB classification: HETAIN / Three letter code: 41G / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4CB7
History
Create componentOct 10, 2013
Initial releaseOct 30, 2013
Modify descriptorSep 5, 2014
External linksUniChem / ChemSpider / 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)c1c(O)ccc(c1)C(=O)C[n+]3c2N=C(NC(=O)c2n(c3)C)N
CACTVS 3.385Cn1c[n+](CC(=O)c2ccc(O)c(c2)C(O)=O)c3N=C(N)NC(=O)c13
OpenEye OEToolkits 1.9.2Cn1c[n+](c2c1C(=O)NC(=N2)N)CC(=O)c3ccc(c(c3)C(=O)O)O

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SMILES CANONICAL

CACTVS 3.385Cn1c[n+](CC(=O)c2ccc(O)c(c2)C(O)=O)c3N=C(N)NC(=O)c13
OpenEye OEToolkits 1.9.2Cn1c[n+](c2c1C(=O)NC(=N2)N)CC(=O)c3ccc(c(c3)C(=O)O)O

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InChI

InChI 1.03InChI=1S/C15H13N5O5/c1-19-6-20(12-11(19)13(23)18-15(16)17-12)5-10(22)7-2-3-9(21)8(4-7)14(24)25/h2-4,6H,5H2,1H3,(H4-,16,17,18,21,22,23,24,25)/p+1

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InChIKey

InChI 1.03CAIXDPVMXFUQOZ-UHFFFAOYSA-O

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SYSTEMATIC NAME

ACDLabs 12.012-amino-9-[2-(3-carboxy-4-hydroxyphenyl)-2-oxoethyl]-7-methyl-6-oxo-6,7-dihydro-1H-purin-9-ium
OpenEye OEToolkits 1.9.25-[2-(2-azanyl-7-methyl-6-oxidanylidene-1H-purin-9-ium-9-yl)ethanoyl]-2-oxidanyl-benzoic acid

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PDB entries

Showing all 1 items

PDB-4cb7:
Structure of Influenza A H5N1 PB2 cap-binding domain with bound cap analogue (compound 8e)

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