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- ChemComp-MGQ: 7-BENZYL GUANINE MONOPHOSPHATE -

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Basic information

EntryDatabase: PDB chemical components / ID: MGQ
NameName: 7-benzyl guanine monophosphate

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Chemical information

Composition
Formula: C17H21N5O8P / Number of atoms: 52 / Formula weight: 454.351 / Formal charge: 1
Others

2v8x

A

Type: RNA LINKING / PDB classification: ATOMN / One letter code: A / Three letter code: MGQ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2V8X / Parent comp.: A
History
Create componentAug 16, 2007
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / ChEMBL / Nikkaji / PubChem / SureChEMBL / 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 10.04O=C1c2[n+](cn(c2N=C(N)N1)C3OC(C(O)C3O)COP(=O)(O)O)Cc4ccccc4
CACTVS 3.341NC1=Nc2n(c[n+](Cc3ccccc3)c2C(=O)N1)[CH]4O[CH](CO[P](O)(O)=O)[CH](O)[CH]4O
OpenEye OEToolkits 1.5.0c1ccc(cc1)C[n+]2cn(c3c2C(=O)NC(=N3)N)C4C(C(C(O4)COP(=O)(O)O)O)O

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SMILES CANONICAL

CACTVS 3.341NC1=Nc2n(c[n+](Cc3ccccc3)c2C(=O)N1)[C@@H]4O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]4O
OpenEye OEToolkits 1.5.0c1ccc(cc1)C[n+]2cn(c3c2C(=O)NC(=N3)N)[C@H]4[C@@H]([C@@H]([C@H](O4)COP(=O)(O)O)O)O

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InChI

InChI 1.03InChI=1S/C17H20N5O8P/c18-17-19-14-11(15(25)20-17)21(6-9-4-2-1-3-5-9)8-22(14)16-13(24)12(23)10(30-16)7-29-31(26,27)28/h1-5,8,10,12-13,16,23-24H,6-7H2,(H4-,18,19,20,25,26,27,28)/p+1/t10-,12-,13-,16-/m1/s1

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InChIKey

InChI 1.03WMKJRKYLDWLLPS-XNIJJKJLSA-O

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SYSTEMATIC NAME

ACDLabs 10.047-benzylguanosine 5'-(dihydrogen phosphate)
OpenEye OEToolkits 1.5.0[(2R,3S,4R,5R)-5-[2-amino-6-oxo-7-(phenylmethyl)-1H-purin-7-ium-9-yl]-3,4-dihydroxy-oxolan-2-yl]methyl dihydrogen phosphate

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PDB entries

Showing all 1 items

PDB-2v8x:
Crystallographic and mass spectrometric characterisation of eIF4E with N7-cap derivatives

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