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- ChemComp-CKJ: 1-[(trans-4-aminocyclohexyl)methyl]-N-butyl-3-(4-fluorophenyl)-1H... -

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Basic information

EntryDatabase: PDB chemical components / ID: CKJ
NameName: 1-[(trans-4-aminocyclohexyl)methyl]-N-butyl-3-(4-fluorophenyl)-1H-pyrazolo[3,4-d]pyrimidin-6-amine

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Chemical information

Composition
Formula: C22H29FN6 / Number of atoms: 58 / Formula weight: 396.504 / Formal charge: 0
Others

3tcp

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: CKJ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3TCP
History
Create componentAug 23, 2011
External linksUniChem / ChemSpider / BindingDB / ChEMBL / ChemicalBook / PubChem_TPharma / SureChEMBL / 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 12.01Fc4ccc(c2nn(c1nc(ncc12)NCCCC)CC3CCC(N)CC3)cc4
CACTVS 3.370CCCCNc1ncc2c(n1)n(C[CH]3CC[CH](N)CC3)nc2c4ccc(F)cc4
OpenEye OEToolkits 1.7.2CCCCNc1ncc2c(nn(c2n1)CC3CCC(CC3)N)c4ccc(cc4)F

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SMILES CANONICAL

CACTVS 3.370CCCCNc1ncc2c(n1)n(C[C@@H]3CC[C@@H](N)CC3)nc2c4ccc(F)cc4
OpenEye OEToolkits 1.7.2CCCCNc1ncc2c(nn(c2n1)CC3CCC(CC3)N)c4ccc(cc4)F

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InChI

InChI 1.03InChI=1S/C22H29FN6/c1-2-3-12-25-22-26-13-19-20(16-6-8-17(23)9-7-16)28-29(21(19)27-22)14-15-4-10-18(24)11-5-15/h6-9,13,15,18H,2-5,10-12,14,24H2,1H3,(H,25,26,27)/t15-,18-

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InChIKey

InChI 1.03OGEBRHQLRGFBNV-RZDIXWSQSA-N

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SYSTEMATIC NAME

ACDLabs 12.011-[(trans-4-aminocyclohexyl)methyl]-N-butyl-3-(4-fluorophenyl)-1H-pyrazolo[3,4-d]pyrimidin-6-amine
OpenEye OEToolkits 1.7.21-[(4-azanylcyclohexyl)methyl]-N-butyl-3-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-6-amine

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PDB entries

Showing all 1 items

PDB-3tcp:
Crystal structure of the catalytic domain of the proto-oncogene tyrosine-protein kinase MER in complex with inhibitor UNC569

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