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- ChemComp-OYW: 4-Cl-Bn7GpppG mRNA 5' cap analog -

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Basic information

EntryDatabase: PDB chemical components / ID: OYW
NameName: 4-Cl-Bn7GpppG mrna 5' cap analog
Synonyms: [[(2~{R},3~{S},4~{R},5~{R})-5-[2-azanyl-7-[(4-chlorophenyl)methyl]-6-oxidanylidene-1~{H}-purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate

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Chemical information

Composition
Formula: C27H33ClN10O18P3 / Number of atoms: 92 / Formula weight: 913.981 / Formal charge: 1
Others

6ylv

Type: RNA linking / PDB classification: ATOMN / Three letter code: OYW / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6YLV
History
Create componentApr 8, 2020
Other modificationJun 2, 2020
Initial releaseJun 10, 2020
Modify synonymsMar 13, 2021
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 3.385NC1=Nc2n(cnc2C(=O)N1)C3OC(CO[P](O)(=O)O[P](O)(=O)O[P](O)(=O)OC[CH]4O[CH]([CH](O)[CH]4O)n5c[n+](Cc6ccc(Cl)cc6)c7C(=O)NC(=Nc57)N)C(O)C3O
OpenEye OEToolkits 2.0.7c1cc(ccc1C[n+]2cn(c3c2C(=O)NC(=N3)N)C4C(C(C(O4)COP(=O)(O)OP(=O)(O)OP(=O)(O)OCC5C(C(C(O5)n6cnc7c6N=C(NC7=O)N)O)O)O)O)Cl

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SMILES CANONICAL

CACTVS 3.385NC1=Nc2n(cnc2C(=O)N1)C3OC(CO[P](O)(=O)O[P](O)(=O)O[P](O)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5c[n+](Cc6ccc(Cl)cc6)c7C(=O)NC(=Nc57)N)C(O)C3O
OpenEye OEToolkits 2.0.7c1cc(ccc1C[n+]2cn(c3c2C(=O)NC(=N3)N)[C@H]4[C@@H]([C@@H]([C@H](O4)COP(=O)(O)OP(=O)(O)OP(=O)(O)OCC5C(C(C(O5)n6cnc7c6N=C(NC7=O)N)O)O)O)O)Cl

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InChI

InChI 1.03InChI=1S/C27H32ClN10O18P3/c28-11-3-1-10(2-4-11)5-36-9-38(21-15(36)23(44)35-27(30)33-21)25-19(42)17(40)13(54-25)7-52-58(47,48)56-59(49,50)55-57(45,46)51-6-12-16(39)18(41)24(53-12)37-8-31-14-20(37)32-26(29)34-22(14)43/h1-4,8-9,12-13,16-19,24-25,39-42H,5-7H2,(H8-,29,30,32,33,34,35,43,44,45,46,47,48,49,50)/p+1/t12?,13-,16?,17-,18?,19-,24?,25-/m1/s1

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InChIKey

InChI 1.03YLIRYFJCSIVXAE-AGNUKMHHSA-O

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PDB entries

Showing all 1 items

PDB-6ylv:
Translation initiation factor 4E in complex with 4-Cl-Bn7GpppG mRNA 5' cap analog

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