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- ChemComp-L87: 8-butyl-1-methyl-7-(2-methylphenyl)-1H-imidazo[2,1-f]purine-2,4(3... -

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Basic information

EntryDatabase: PDB chemical components / ID: L87
NameName: 8-butyl-1-methyl-7-(2-methylphenyl)-1H-imidazo[2,1-f]purine-2,4(3H,8H)-dione

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Chemical information

Composition
Formula: C19H21N5O2 / Number of atoms: 47 / Formula weight: 351.402 / Formal charge: 0
Others

4gk3

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: L87 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4GK3
History
Create componentAug 24, 2012
Initial releaseJan 18, 2013
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / PubChem_TPharma / 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 12.01O=C2c1n4c(nc1N(C(=O)N2)C)n(c(c3ccccc3C)c4)CCCC
CACTVS 3.370CCCCn1c(cn2c1nc3N(C)C(=O)NC(=O)c23)c4ccccc4C
OpenEye OEToolkits 1.7.6CCCCn1c(cn2c1nc3c2C(=O)NC(=O)N3C)c4ccccc4C

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SMILES CANONICAL

CACTVS 3.370CCCCn1c(cn2c1nc3N(C)C(=O)NC(=O)c23)c4ccccc4C
OpenEye OEToolkits 1.7.6CCCCn1c(cn2c1nc3c2C(=O)NC(=O)N3C)c4ccccc4C

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InChI

InChI 1.03InChI=1S/C19H21N5O2/c1-4-5-10-23-14(13-9-7-6-8-12(13)2)11-24-15-16(20-18(23)24)22(3)19(26)21-17(15)25/h6-9,11H,4-5,10H2,1-3H3,(H,21,25,26)

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InChIKey

InChI 1.03KCEWOOVCWCPFCY-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.018-butyl-1-methyl-7-(2-methylphenyl)-1H-imidazo[2,1-f]purine-2,4(3H,8H)-dione
OpenEye OEToolkits 1.7.66-butyl-4-methyl-7-(2-methylphenyl)purino[7,8-a]imidazole-1,3-dione

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PDB entries

Showing all 1 items

PDB-4gk3:
Human EphA3 Kinase domain in complex with ligand 87

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