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- ChemComp-24K: trans-4-{[2-(butylamino)-5-(pyridin-2-yl)pyrimidin-4-yl]amino}cyc... -

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Basic information

EntryDatabase: PDB chemical components / ID: 24K
NameName: trans-4-{[2-(butylamino)-5-(pyridin-2-yl)pyrimidin-4-yl]amino}cyclohexanol

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Chemical information

Composition
Formula: C19H27N5O / Number of atoms: 52 / Formula weight: 341.451 / Formal charge: 0
Others

4m3q

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 24K / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4M3Q
History
Create componentAug 28, 2013
Initial releaseNov 27, 2013
External linksUniChem / ChemSpider / BindingDB / ChEMBL / 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 12.01n1c(c(cnc1NCCCC)c2ncccc2)NC3CCC(O)CC3
CACTVS 3.385CCCCNc1ncc(c(N[CH]2CC[CH](O)CC2)n1)c3ccccn3
OpenEye OEToolkits 1.7.6CCCCNc1ncc(c(n1)NC2CCC(CC2)O)c3ccccn3

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SMILES CANONICAL

CACTVS 3.385CCCCNc1ncc(c(N[C@@H]2CC[C@@H](O)CC2)n1)c3ccccn3
OpenEye OEToolkits 1.7.6CCCCNc1ncc(c(n1)NC2CCC(CC2)O)c3ccccn3

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InChI

InChI 1.03InChI=1S/C19H27N5O/c1-2-3-11-21-19-22-13-16(17-6-4-5-12-20-17)18(24-19)23-14-7-9-15(25)10-8-14/h4-6,12-15,25H,2-3,7-11H2,1H3,(H2,21,22,23,24)/t14-,15-

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InChIKey

InChI 1.03DMDQOCLVSGUEJT-SHTZXODSSA-N

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SYSTEMATIC NAME

ACDLabs 12.01trans-4-{[2-(butylamino)-5-(pyridin-2-yl)pyrimidin-4-yl]amino}cyclohexanol
OpenEye OEToolkits 1.7.64-[[2-(butylamino)-5-pyridin-2-yl-pyrimidin-4-yl]amino]cyclohexan-1-ol

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PDB entries

Showing all 1 items

PDB-4m3q:
Crystal structure of the catalytic domain of the proto-oncogene tyrosine-protein kinase MER in complex with inhibitor UNC1917

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