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- ChemComp-EP4: 5'-deoxy-5'-(dimethylamino)adenosine -

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Basic information

EntryDatabase: PDB chemical components / ID: EP4
NameName: 5'-deoxy-5'-(dimethylamino)adenosine

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Chemical information

Composition
Formula: C12H18N6O3 / Number of atoms: 39 / Formula weight: 294.31 / Formal charge: 0
Others

4ek9

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: EP4 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4EK9
History
Create componentMay 30, 2012
Initial releaseOct 12, 2012
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEMBL / PubChem / PubChem_TPharma / SureChEMBL / ZINC / 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 12.01n2c1c(ncnc1n(c2)C3OC(C(O)C3O)CN(C)C)N
CACTVS 3.370CN(C)C[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23
OpenEye OEToolkits 1.7.6CN(C)CC1C(C(C(O1)n2cnc3c2ncnc3N)O)O

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SMILES CANONICAL

CACTVS 3.370CN(C)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23
OpenEye OEToolkits 1.7.6CN(C)C[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O

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InChI

InChI 1.03InChI=1S/C12H18N6O3/c1-17(2)3-6-8(19)9(20)12(21-6)18-5-16-7-10(13)14-4-15-11(7)18/h4-6,8-9,12,19-20H,3H2,1-2H3,(H2,13,14,15)/t6-,8-,9-,12-/m1/s1

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InChIKey

InChI 1.03SLNWRDWGFHZRAQ-WOUKDFQISA-N

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SYSTEMATIC NAME

ACDLabs 12.015'-deoxy-5'-(dimethylamino)adenosine
OpenEye OEToolkits 1.7.6(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[(dimethylamino)methyl]oxolane-3,4-diol

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PDB entries

Showing all 1 items

PDB-4ek9:
Crystal structure of DOT1L in complex with EPZ000004

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