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- ChemComp-RLC: (2~{R})-2-[[6-[(3-fluoranyl-4-pyridin-2-yl-phenyl)methylamino]-9-... -

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Basic information

EntryDatabase: PDB chemical components / ID: RLC
NameName: (2~{R})-2-[[6-[(3-fluoranyl-4-pyridin-2-yl-phenyl)methylamino]-9-propan-2-yl-purin-2-yl]amino]butan-1-ol

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Chemical information

Composition
Formula: C24H28FN7O / Number of atoms: 61 / Formula weight: 449.524 / Formal charge: 0
OthersType: non-polymer / PDB classification: HETAIN / Three letter code: RLC / Ideal coordinates details: Corina
History
Create componentDec 1, 2022
Initial releaseSep 13, 2023
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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385CC[CH](CO)Nc1nc(NCc2ccc(c(F)c2)c3ccccn3)c4ncn(C(C)C)c4n1
OpenEye OEToolkits 2.0.7CCC(CO)Nc1nc(c2c(n1)n(cn2)C(C)C)NCc3ccc(c(c3)F)c4ccccn4

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SMILES CANONICAL

CACTVS 3.385CC[C@H](CO)Nc1nc(NCc2ccc(c(F)c2)c3ccccn3)c4ncn(C(C)C)c4n1
OpenEye OEToolkits 2.0.7CC[C@H](CO)Nc1nc(c2c(n1)n(cn2)C(C)C)NCc3ccc(c(c3)F)c4ccccn4

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InChI

InChI 1.06InChI=1S/C24H28FN7O/c1-4-17(13-33)29-24-30-22(21-23(31-24)32(14-28-21)15(2)3)27-12-16-8-9-18(19(25)11-16)20-7-5-6-10-26-20/h5-11,14-15,17,33H,4,12-13H2,1-3H3,(H2,27,29,30,31)/t17-/m1/s1

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InChIKey

InChI 1.06DZJLJYVQLLFULK-QGZVFWFLSA-N

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PDB entries

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PDB-8buo:
Structure of DDB1 bound to DS24-engaged CDK12-cyclin K

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