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- ChemComp-1C7: (7R)-8-cyclopentyl-7-ethyl-5-methyl-2-(2-phenyl-1H-imidazol-1-yl)... -

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Basic information

EntryDatabase: PDB chemical components / ID: 1C7
NameName: (7R)-8-cyclopentyl-7-ethyl-5-methyl-2-(2-phenyl-1H-imidazol-1-yl)-7,8-dihydropteridin-6(5H)-one

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Chemical information

Composition
Formula: C23H26N6O / Number of atoms: 56 / Formula weight: 402.492 / Formal charge: 0
Others

4i6f

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 1C7 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4I6F
History
Create componentDec 3, 2012
Initial releaseNov 20, 2013
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / 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 12.01O=C1N(c3cnc(nc3N(C1CC)C2CCCC2)n5ccnc5c4ccccc4)C
CACTVS 3.370CC[CH]1N(C2CCCC2)c3nc(ncc3N(C)C1=O)n4ccnc4c5ccccc5
OpenEye OEToolkits 1.7.6CCC1C(=O)N(c2cnc(nc2N1C3CCCC3)n4ccnc4c5ccccc5)C

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SMILES CANONICAL

CACTVS 3.370CC[C@H]1N(C2CCCC2)c3nc(ncc3N(C)C1=O)n4ccnc4c5ccccc5
OpenEye OEToolkits 1.7.6CC[C@@H]1C(=O)N(c2cnc(nc2N1C3CCCC3)n4ccnc4c5ccccc5)C

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InChI

InChI 1.03InChI=1S/C23H26N6O/c1-3-18-22(30)27(2)19-15-25-23(26-21(19)29(18)17-11-7-8-12-17)28-14-13-24-20(28)16-9-5-4-6-10-16/h4-6,9-10,13-15,17-18H,3,7-8,11-12H2,1-2H3/t18-/m1/s1

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InChIKey

InChI 1.03JMDRAMDTWLAOHD-GOSISDBHSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(7R)-8-cyclopentyl-7-ethyl-5-methyl-2-(2-phenyl-1H-imidazol-1-yl)-7,8-dihydropteridin-6(5H)-one
OpenEye OEToolkits 1.7.6(7R)-8-cyclopentyl-7-ethyl-5-methyl-2-(2-phenylimidazol-1-yl)-7H-pteridin-6-one

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PDB entries

Showing all 1 items

PDB-4i6f:
Selective & Brain-Permeable Polo-like Kinase-2 (Plk-2) Inhibitors that Reduce -Synuclein Phosphorylation in Rat Brain

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