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- ChemComp-RWE: (2~{R})-2-[[6-(naphthalen-2-ylmethylamino)-9-propan-2-yl-purin-2-... -

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Basic information

EntryDatabase: PDB chemical components / ID: RWE
NameName: (2~{R})-2-[[6-(naphthalen-2-ylmethylamino)-9-propan-2-yl-purin-2-yl]amino]butan-1-ol

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Chemical information

Composition
Formula: C23H28N6O / Number of atoms: 58 / Formula weight: 404.508 / Formal charge: 0
Others

8buk

Type: non-polymer / PDB classification: HETAIN / Three letter code: RWE / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8BUK
History
Create componentDec 7, 2022
Initial releaseSep 13, 2023
External linksUniChem / ChemSpider / Wikipedia search / Google search

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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(NCc2ccc3ccccc3c2)c4ncn(C(C)C)c4n1
OpenEye OEToolkits 3.1.0.0CCC(CO)Nc1nc(c2c(n1)n(cn2)C(C)C)NCc3ccc4ccccc4c3

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SMILES CANONICAL

CACTVS 3.385CC[C@H](CO)Nc1nc(NCc2ccc3ccccc3c2)c4ncn(C(C)C)c4n1
OpenEye OEToolkits 3.1.0.0CC[C@H](CO)Nc1nc(c2c(n1)n(cn2)C(C)C)NCc3ccc4ccccc4c3

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InChI

InChI 1.06InChI=1S/C23H28N6O/c1-4-19(13-30)26-23-27-21(20-22(28-23)29(14-25-20)15(2)3)24-12-16-9-10-17-7-5-6-8-18(17)11-16/h5-11,14-15,19,30H,4,12-13H2,1-3H3,(H2,24,26,27,28)/t19-/m1/s1

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InChIKey

InChI 1.06WKFFSBIHJSFZMR-LJQANCHMSA-N

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PDB entries

Showing all 1 items

PDB-8buk:
Structure of DDB1 bound to DS08-engaged CDK12-cyclin K

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