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- ChemComp-EMU: N-BENZYL-9H-PURIN-6-AMINE -

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Basic information

EntryDatabase: PDB chemical components / ID: EMU
NameName: N-benzyl-9H-purin-6-amine / Synonyms: BENZYLAMINOPURINE
Commentinhibitor*YM

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Chemical information

Composition
Formula: C12H11N5 / Number of atoms: 28 / Formula weight: 225.249 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: EMU
History
Create componentOct 19, 2006
Modify descriptorJun 4, 2011
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEBI / ChEMBL / ChemicalBook / CompTox / HMDB / KEGG_Ligand / Metabolights / NMRShiftDB / 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 10.04n2c1c(ncn1)c(nc2)NCc3ccccc3
CACTVS 3.341C(Nc1ncnc2[nH]cnc12)c3ccccc3
OpenEye OEToolkits 1.5.0c1ccc(cc1)CNc2c3c([nH]cn3)ncn2

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SMILES CANONICAL

CACTVS 3.341C(Nc1ncnc2[nH]cnc12)c3ccccc3
OpenEye OEToolkits 1.5.0c1ccc(cc1)CNc2c3c([nH]cn3)ncn2

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InChI

InChI 1.03InChI=1S/C12H11N5/c1-2-4-9(5-3-1)6-13-11-10-12(15-7-14-10)17-8-16-11/h1-5,7-8H,6H2,(H2,13,14,15,16,17)

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InChIKey

InChI 1.03NWBJYWHLCVSVIJ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.04N-benzyl-9H-purin-6-amine
OpenEye OEToolkits 1.5.0N-(phenylmethyl)-9H-purin-6-amine

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PDB entries

Showing all 6 items

PDB-1w1s:
Plant Cytokinin Dehydrogenase in Complex with Benzylaminopurine

PDB-3t4k:
Arabidopsis histidine kinase 4 sensor domain in complex with N-benzyladenine

PDB-4jhi:
Crystal Structure of Medicago truncatula Nodulin 13 (MtN13) in complex with N6-benzyladenine

PDB-4qp1:
Crystal structure of ERK2 in complex with N-cyclohexyl-9H-purin-6-amine

PDB-4yxs:
CAMP-DEPENDENT PROTEIN KINASE PKA CATALYTIC SUBUNIT WITH PKI-5-24

PDB-8irn:
6-BAP bound state of Arabidopsis AZG1

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