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- ChemComp-ZME: 6-(3-methyl-1H-pyrrol-1-yl)-9H-purine -

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Basic information

EntryDatabase: PDB chemical components / ID: ZME
NameName: 6-(3-methyl-1H-pyrrol-1-yl)-9H-purine

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Chemical information

Composition
Formula: C10H9N5 / Number of atoms: 24 / Formula weight: 199.212 / Formal charge: 0
Others

5hhz

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: ZME / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5HHZ
History
Create componentJan 12, 2016
Other modificationFeb 16, 2016
Initial releaseMay 4, 2016
External linksUniChem / ChemSpider / NMRShiftDB / Nikkaji / PubChem / 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 12.01Cc1ccn(c1)c2c3c(ncn2)ncn3
CACTVS 3.385Cc1ccn(c1)c2ncnc3[nH]cnc23
OpenEye OEToolkits 2.0.4Cc1ccn(c1)c2c3c([nH]cn3)ncn2

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SMILES CANONICAL

CACTVS 3.385Cc1ccn(c1)c2ncnc3[nH]cnc23
OpenEye OEToolkits 2.0.4Cc1ccn(c1)c2c3c([nH]cn3)ncn2

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InChI

InChI 1.03InChI=1S/C10H9N5/c1-7-2-3-15(4-7)10-8-9(12-5-11-8)13-6-14-10/h2-6H,1H3,(H,11,12,13,14)

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InChIKey

InChI 1.03BCVQNVIMHTYJMD-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.016-(3-methyl-1H-pyrrol-1-yl)-9H-purine
OpenEye OEToolkits 2.0.46-(3-methylpyrrol-1-yl)-9~{H}-purine

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PDB entries

Showing all 1 items

PDB-5hhz:
Crystal structure of maize cytokinin oxidase/dehydrogenase 4 (ZmCKO4) in complex with 6-(3-methylpyrrol-1-yl)-9H-purine

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