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- ChemComp-WZO: [(2~{R},3~{R},4~{R},5~{R})-5-(2-azanyl-7-methyl-6-oxidanylidene-1... -

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Basic information

EntryDatabase: PDB chemical components / ID: WZO
NameName: [(2~{R},3~{R},4~{R},5~{R})-5-(2-azanyl-7-methyl-6-oxidanylidene-1~{H}-purin-7-ium-9-yl)-4-methoxy-3-oxidanyl-oxolan-2-yl]methyl [phosphonooxy(sulfanyl)phosphoryl] hydrogen phosphate

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Chemical information

Composition
Formula: C12H21N5O13P3S / Number of atoms: 55 / Formula weight: 568.307 / Formal charge: 1
Others

5m7v

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: WZO / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5M7V
History
Create componentOct 28, 2016
Initial releaseDec 20, 2017
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

CACTVS 3.385CO[CH]1[CH](O)[CH](CO[P](O)(=O)O[P](S)(=O)O[P](O)(O)=O)O[CH]1n2c[n+](C)c3C(=O)NC(=Nc23)N
OpenEye OEToolkits 2.0.6C[n+]1cn(c2c1C(=O)NC(=N2)N)C3C(C(C(O3)COP(=O)(O)OP(=O)(OP(=O)(O)O)S)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@@](S)(=O)O[P](O)(O)=O)O[C@H]1n2c[n+](C)c3C(=O)NC(=Nc23)N
OpenEye OEToolkits 2.0.6C[n+]1cn(c2c1C(=O)NC(=N2)N)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O[P@@](=O)(OP(=O)(O)O)S)O)OC

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InChI

InChI 1.03InChI=1S/C12H20N5O13P3S/c1-16-4-17(9-6(16)10(19)15-12(13)14-9)11-8(26-2)7(18)5(28-11)3-27-32(23,24)30-33(25,34)29-31(20,21)22/h4-5,7-8,11,18H,3H2,1-2H3,(H6-,13,14,15,19,20,21,22,23,24,25,34)/p+1/t5-,7-,8-,11-,33-/m1/s1

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InChIKey

InChI 1.03NSORGZXNYGWJBQ-ZRDSBRMSSA-O

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.6[(2~{R},3~{R},4~{R},5~{R})-5-(2-azanyl-7-methyl-6-oxidanylidene-1~{H}-purin-7-ium-9-yl)-4-methoxy-3-oxidanyl-oxolan-2-yl]methyl [phosphonooxy(sulfanyl)phosphoryl] hydrogen phosphate

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PDB entries

Showing all 3 items

PDB-5m7v:
Translation initiation factor 4E in complex with (RP)-m2(7,2'O)GppSpG mRNA 5' cap analog (beta-S-ARCA D1)

PDB-5m7w:
Translation initiation factor 4E in complex with (SP)-m2(7,2'O)GppSpG mRNA 5' cap analog (beta-S-ARCA D2)

PDB-6gkk:
Translation initiation factor 4E in complex with beta-phosphorothioate trinucleotide mRNA 5' cap diastereomer 1 (m7GppSpApG D1)

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