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- ChemComp-2EC: 9-ETHYL-9H-PURIN-6-YLAMINE -

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Basic information

EntryDatabase: PDB chemical components / ID: 2EC
NameName: 9-ethyl-9H-purin-6-ylamine

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Chemical information

Composition
Formula: C7H9N5 / Number of atoms: 21 / Formula weight: 163.18 / Formal charge: 0
Others

2yee

Type: non-polymer / PDB classification: HETAIN / Three letter code: 2EC / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2YEE
History
Create componentMar 25, 2011
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / ChEMBL / ChemicalBook / CompTox / Nikkaji / 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 12.01n1c(c2ncn(c2nc1)CC)N
CACTVS 3.370CCn1cnc2c(N)ncnc12
OpenEye OEToolkits 1.7.0CCn1cnc2c1ncnc2N

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SMILES CANONICAL

CACTVS 3.370CCn1cnc2c(N)ncnc12
OpenEye OEToolkits 1.7.0CCn1cnc2c1ncnc2N

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InChI

InChI 1.03InChI=1S/C7H9N5/c1-2-12-4-11-5-6(8)9-3-10-7(5)12/h3-4H,2H2,1H3,(H2,8,9,10)

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InChIKey

InChI 1.03MUIPLRMGAXZWSQ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.019-ethyl-9H-purin-6-amine
OpenEye OEToolkits 1.7.09-ethylpurin-6-amine

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PDB entries

Showing all 2 items

PDB-2yee:
HSP90 inhibitors and drugs from fragment and virtual screening

PDB-6na4:
Co crystal structure of ECR with Butryl-CoA

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