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- ChemComp-6G6: 2-amino-9-{5-O-[(R)-{[(S)-{dichloro[(R)-hydroxy(phosphonooxy)phos... -

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Basic information

EntryDatabase: PDB chemical components / ID: 6G6
NameName: 2-amino-9-{5-O-[(R)-{[(S)-{dichloro[(R)-hydroxy(phosphonooxy)phosphoryl]methyl}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]-2-O-methyl-beta-D-ribofuranosyl}-7-methyl-9H-purin-7-ium-6-olate

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Chemical information

Composition
Formula: C13H21Cl2N5O16P4 / Number of atoms: 61 / Formula weight: 698.131 / Formal charge: 0
Others

5j5y

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 6G6 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5J5Y
History
Create componentApr 5, 2016
Modify formulaApr 5, 2016
Other modificationApr 6, 2016
Initial releaseMay 10, 2017
Other modificationSep 4, 2019
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 12.01OP(=O)(O)OP(C(Cl)(Cl)P(O)(=O)OP(O)(=O)OCC1OC(C(C1O)OC)n2c[n+](C)c3c2nc(N)nc3[O-])(O)=O
CACTVS 3.385CO[CH]1[CH](O)[CH](CO[P](O)(=O)O[P](O)(=O)C(Cl)(Cl)[P](O)(=O)O[P](O)(O)=O)O[CH]1n2c[n+](C)c3c([O-])nc(N)nc23
OpenEye OEToolkits 2.0.4C[n+]1cn(c2c1c(nc(n2)N)[O-])C3C(C(C(O3)COP(=O)(O)OP(=O)(C(P(=O)(O)OP(=O)(O)O)(Cl)Cl)O)O)OC

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SMILES CANONICAL

CACTVS 3.385CO[C@@H]1[C@H](O)[C@@H](CO[P](O)(=O)O[P](O)(=O)C(Cl)(Cl)[P](O)(=O)O[P](O)(O)=O)O[C@H]1n2c[n+](C)c3c([O-])nc(N)nc23
OpenEye OEToolkits 2.0.4C[n+]1cn(c2c1c(nc(n2)N)[O-])[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(C(P(=O)(O)OP(=O)(O)O)(Cl)Cl)O)O)OC

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InChI

InChI 1.03InChI=1S/C13H21Cl2N5O16P4/c1-19-4-20(9-6(19)10(22)18-12(16)17-9)11-8(32-2)7(21)5(34-11)3-33-40(30,31)36-38(25,26)13(14,15)37(23,24)35-39(27,28)29/h4-5,7-8,11,21H,3H2,1-2H3,(H7-,16,17,18,22,23,24,25,26,27,28,29,30,31)/t5-,7-,8-,11-/m1/s1

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InChIKey

InChI 1.03ULCNCADMRQHHSX-IOSLPCCCSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-amino-9-{5-O-[(R)-{[(S)-{dichloro[(R)-hydroxy(phosphonooxy)phosphoryl]methyl}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]-2-O-methyl-beta-D-ribofuranosyl}-7-methyl-9H-purin-7-ium-6-olate
OpenEye OEToolkits 2.0.42-azanyl-9-[(2~{R},3~{R},4~{R},5~{R})-5-[[[[bis(chloranyl)-[oxidanyl(phosphonooxy)phosphoryl]methyl]-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxymethyl]-3-methoxy-4-oxidanyl-oxolan-2-yl]-7-methyl-purin-7-ium-6-olate

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PDB entries

Showing all 1 items

PDB-5j5y:
Translation initiation factor 4E in complex with m2(7,2'O)GppCCl2ppG mRNA 5' cap analog

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