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- ChemComp-G0Z: [[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3-[[(2~{R},3~{... -

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Basic information

EntryDatabase: PDB chemical components / ID: G0Z
NameName: [[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-azanyl-4,5-dihydropurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-4-oxidanyl- ...Name: [[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-azanyl-4,5-dihydropurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-4-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-sulfanyl-phosphoryl] [(2~{R},3~{S},4~{R},5~{R})-5-(2-azanyl-7-methyl-6-oxidanylidene-1~{H}-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate

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Chemical information

Composition
Formula: C31H45N15O22P4S / Number of atoms: 118 / Formula weight: 1135.736 / Formal charge: 0
Others

6gkl

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: G0Z / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6GKL
History
Create componentAug 21, 2018
Initial releaseJun 19, 2019
Other modificationOct 17, 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

CACTVS 3.385CN1CN([CH]2O[CH](CO[P](O)(=O)O[P](S)(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O)[CH]3O[P](O)(=O)OC[CH]4O[CH]([CH](O)[CH]4O)N5C=NC6C5N=CN=C6N)n7cnc8c(N)ncnc78)[CH](O)[CH]2O)C9=C1C(=O)NC(=N9)N
OpenEye OEToolkits 2.0.7CN1CN(C2=C1C(=O)NC(=N2)N)C3C(C(C(O3)COP(=O)(O)OP(=O)(OP(=O)(O)OCC4C(C(C(O4)n5cnc6c5ncnc6N)O)OP(=O)(O)OCC7C(C(C(O7)N8C=NC9C8N=CN=C9N)O)O)S)O)O

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SMILES CANONICAL

CACTVS 3.385CN1CN([C@@H]2O[C@H](CO[P](O)(=O)O[P@](S)(=O)O[P](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O[P](O)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)N5C=NC6C5N=CN=C6N)n7cnc8c(N)ncnc78)[C@@H](O)[C@H]2O)C9=C1C(=O)NC(=N9)N
OpenEye OEToolkits 2.0.7CN1CN(C2=C1C(=O)NC(=N2)N)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O[P@](=O)(OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc6c5ncnc6N)O)OP(=O)(O)OC[C@@H]7[C@H]([C@H]([C@@H](O7)N8C=NC9C8N=CN=C9N)O)O)S)O)O

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InChI

InChI 1.03InChI=1S/C31H45N15O22P4S/c1-43-9-46(26-15(43)27(52)42-31(34)41-26)29-19(50)17(48)11(64-29)3-61-70(55,56)67-72(59,73)68-71(57,58)62-4-12-21(20(51)30(65-12)45-8-40-14-23(33)36-6-38-25(14)45)66-69(53,54)60-2-10-16(47)18(49)28(63-10)44-7-39-13-22(32)35-5-37-24(13)44/h5-8,10-13,16-21,24,28-30,47-51H,2-4,9H2,1H3,(H,53,54)(H,55,56)(H,57,58)(H,59,73)(H2,32,35,37)(H2,33,36,38)(H3,34,41,42,52)/t10-,11-,12-,13?,16-,17-,18-,19-,20-,21-,24?,28-,29-,30-,72-/m1/s1

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InChIKey

InChI 1.03COVMLUYPZIGUSP-PEDZGMCBSA-N

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PDB entries

Showing all 1 items

PDB-6gkl:
Translation initiation factor 4E in complex with beta-phosphorothioate trinucleotide mRNA 5' cap diastereomer 2 (m7GppSpApG D2)

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