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- ChemComp-I17: 2-[TRANS-(4-AMINOCYCLOHEXYL)AMINO]-6-(BENZYL-AMINO)-9-CYCLOPENTYL... -

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Basic information

EntryDatabase: PDB chemical components / ID: I17
NameName: 2-[trans-(4-aminocyclohexyl)amino]-6-(benzyl-amino)-9-cyclopentylpurine

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Chemical information

Composition
Formula: C23H31N7 / Number of atoms: 61 / Formula weight: 405.539 / Formal charge: 0
Others

1g5s

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: I17 / Model coordinates PDB-ID: 1G5S
History
Create componentNov 20, 2000
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / DrugBank / Nikkaji / PubChem_TPharma / 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 10.04n1c(c3ncn(c3nc1NC2CCC(N)CC2)C4CCCC4)NCc5ccccc5
CACTVS 3.341N[CH]1CC[CH](CC1)Nc2nc(NCc3ccccc3)c4ncn(C5CCCC5)c4n2
OpenEye OEToolkits 1.5.0c1ccc(cc1)CNc2c3c(nc(n2)NC4CCC(CC4)N)n(cn3)C5CCCC5

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SMILES CANONICAL

CACTVS 3.341N[C@@H]1CC[C@H](CC1)Nc2nc(NCc3ccccc3)c4ncn(C5CCCC5)c4n2
OpenEye OEToolkits 1.5.0c1ccc(cc1)CNc2c3c(nc(n2)NC4CCC(CC4)N)n(cn3)C5CCCC5

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InChI

InChI 1.03InChI=1S/C23H31N7/c24-17-10-12-18(13-11-17)27-23-28-21(25-14-16-6-2-1-3-7-16)20-22(29-23)30(15-26-20)19-8-4-5-9-19/h1-3,6-7,15,17-19H,4-5,8-14,24H2,(H2,25,27,28,29)/t17-,18-

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InChIKey

InChI 1.03JTVILUUAQWQWBK-IYARVYRRSA-N

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SYSTEMATIC NAME

ACDLabs 10.04N~2~-(trans-4-aminocyclohexyl)-N~6~-benzyl-9-cyclopentyl-9H-purine-2,6-diamine
OpenEye OEToolkits 1.5.0N-(4-aminocyclohexyl)-9-cyclopentyl-N'-(phenylmethyl)purine-2,6-diamine

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PDB entries

Showing all 1 items

PDB-1g5s:
CRYSTAL STRUCTURE OF HUMAN CYCLIN DEPENDENT KINASE 2 (CDK2) IN COMPLEX WITH THE INHIBITOR H717

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