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- ChemComp-29R: 2,9-N,N-DI(4-CARBOXYBUTYL)-7-N-METHYLGUANINE -

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Basic information

EntryDatabase: PDB chemical components / ID: 29R
NameName: 2,9-N,N-di(4-carboxybutyl)-7-N-methylguanine

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Chemical information

Composition
Formula: C16H24N5O5 / Number of atoms: 50 / Formula weight: 366.392 / Formal charge: 1
Others

4cb6

Type: non-polymer / PDB classification: HETAIN / Three letter code: 29R / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4CB6
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)CCCCNC1=Nc2c(C(=O)N1)n(c[n+]2CCCCC(=O)O)C
CACTVS 3.385Cn1c[n+](CCCCC(O)=O)c2N=C(NCCCCC(O)=O)NC(=O)c12
OpenEye OEToolkits 1.9.2Cn1c[n+](c2c1C(=O)NC(=N2)NCCCCC(=O)O)CCCCC(=O)O

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SMILES CANONICAL

CACTVS 3.385Cn1c[n+](CCCCC(O)=O)c2N=C(NCCCCC(O)=O)NC(=O)c12
OpenEye OEToolkits 1.9.2Cn1c[n+](c2c1C(=O)NC(=N2)NCCCCC(=O)O)CCCCC(=O)O

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InChI

InChI 1.03InChI=1S/C16H23N5O5/c1-20-10-21(9-5-3-7-12(24)25)14-13(20)15(26)19-16(18-14)17-8-4-2-6-11(22)23/h10H,2-9H2,1H3,(H3-,17,18,19,22,23,24,25,26)/p+1

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InChIKey

InChI 1.03SFCJOCVKLRCOMS-UHFFFAOYSA-O

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SYSTEMATIC NAME

ACDLabs 12.019-(4-carboxybutyl)-2-[(4-carboxybutyl)amino]-7-methyl-6-oxo-6,7-dihydro-1H-purin-9-ium
OpenEye OEToolkits 1.9.25-[[7-methyl-6-oxidanylidene-9-(5-oxidanyl-5-oxidanylidene-pentyl)-1H-purin-9-ium-2-yl]amino]pentanoic acid

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PDB entries

Showing all 1 items

PDB-4cb6:
Structure of Influenza A H5N1 PB2 cap-binding domain with bound cap analogue (compound 11)

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