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- ChemComp-AD5: N~6~-cyclohexyl-N~2~-(4-morpholin-4-ylphenyl)-9H-purine-2,6-diamine -

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Basic information

EntryDatabase: PDB chemical components / ID: AD5
NameName: N~6~-cyclohexyl-N~2~-(4-morpholin-4-ylphenyl)-9H-purine-2,6-diamine
Synonyms: Reversine
Commentantagonist*YM

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Chemical information

Composition
Formula: C21H27N7O / Number of atoms: 56 / Formula weight: 393.485 / Formal charge: 0
Others

2vgo

Type: non-polymer / PDB classification: HETAIN / Three letter code: AD5 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2VGO
History
Create componentNov 15, 2007
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsOct 26, 2022
External linksUniChem / ChemSpider / BindingDB / ChEBI / ChEMBL / ChemicalBook / CompTox / DrugBank / 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 10.04n2c1ncnc1c(nc2Nc4ccc(N3CCOCC3)cc4)NC5CCCCC5
CACTVS 3.341C1CCC(CC1)Nc2nc(Nc3ccc(cc3)N4CCOCC4)nc5[nH]cnc25
OpenEye OEToolkits 1.5.0c1cc(ccc1Nc2nc3c(c(n2)NC4CCCCC4)nc[nH]3)N5CCOCC5

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SMILES CANONICAL

CACTVS 3.341C1CCC(CC1)Nc2nc(Nc3ccc(cc3)N4CCOCC4)nc5[nH]cnc25
OpenEye OEToolkits 1.5.0c1cc(ccc1Nc2nc3c(c(n2)NC4CCCCC4)nc[nH]3)N5CCOCC5

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InChI

InChI 1.03InChI=1S/C21H27N7O/c1-2-4-15(5-3-1)24-20-18-19(23-14-22-18)26-21(27-20)25-16-6-8-17(9-7-16)28-10-12-29-13-11-28/h6-9,14-15H,1-5,10-13H2,(H3,22,23,24,25,26,27)

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InChIKey

InChI 1.03ZFLJHSQHILSNCM-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.04N~6~-cyclohexyl-N~2~-(4-morpholin-4-ylphenyl)-9H-purine-2,6-diamine
OpenEye OEToolkits 1.5.0N'-cyclohexyl-N-(4-morpholin-4-ylphenyl)-9H-purine-2,6-diamine

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PDB entries

Showing all 4 items

PDB-2vgo:
Crystal structure of Aurora B kinase in complex with Reversine inhibitor

PDB-5ljj:
Crystal structure of human Mps1 (TTK) in complex with Reversine

PDB-8bak:
Crystal structure of JAK2 JH2-V617F in complex with Reversine

PDB-8ex1:
Crystal structure of JAK2 JH2 (pseudokinase domain) in complex with Reversine

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