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- ChemComp-NWQ: (2~{S},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-~{N}-methyl-3,4-b... -

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Basic information

EntryDatabase: PDB chemical components / ID: NWQ
NameName: (2~{S},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-~{N}-methyl-3,4-bis(oxidanyl)oxolane-2-carboxamide

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Chemical information

Composition
Formula: C11H14N6O4 / Number of atoms: 35 / Formula weight: 294.267 / Formal charge: 0
Others

6ttt

Type: non-polymer / PDB classification: HETAIN / Three letter code: NWQ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6TTT
History
Create componentJan 2, 2020
Initial releaseMar 4, 2020
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 3.385CNC(=O)[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23
OpenEye OEToolkits 2.0.7CNC(=O)C1C(C(C(O1)n2cnc3c2ncnc3N)O)O

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SMILES CANONICAL

CACTVS 3.385CNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23
OpenEye OEToolkits 2.0.7CNC(=O)[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O

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InChI

InChI 1.03InChI=1S/C11H14N6O4/c1-13-10(20)7-5(18)6(19)11(21-7)17-3-16-4-8(12)14-2-15-9(4)17/h2-3,5-7,11,18-19H,1H3,(H,13,20)(H2,12,14,15)/t5-,6+,7-,11+/m0/s1

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InChIKey

InChI 1.03PLYRYAHDNXANEG-QMWPFBOUSA-N

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PDB entries

Showing all 1 items

PDB-6ttt:
Crystal structure of the human METTL3-METTL14 complex bound to Compound 2 (ASI_M3M_140)

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