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- ChemComp-RSU: (2~{R})-2-[[6-(3-phenylpropylamino)-9-propan-2-yl-purin-2-yl]amin... -

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Basic information

EntryDatabase: PDB chemical components / ID: RSU
NameName: (2~{R})-2-[[6-(3-phenylpropylamino)-9-propan-2-yl-purin-2-yl]amino]butan-1-ol

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Chemical information

Composition
Formula: C21H30N6O / Number of atoms: 58 / Formula weight: 382.503 / Formal charge: 0
Others

8bul

Type: non-polymer / PDB classification: HETAIN / Three letter code: RSU / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8BUL
History
Create componentDec 6, 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(NCCCc2ccccc2)c3ncn(C(C)C)c3n1
OpenEye OEToolkits 3.1.0.0CCC(CO)Nc1nc(c2c(n1)n(cn2)C(C)C)NCCCc3ccccc3

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SMILES CANONICAL

CACTVS 3.385CC[C@H](CO)Nc1nc(NCCCc2ccccc2)c3ncn(C(C)C)c3n1
OpenEye OEToolkits 3.1.0.0CC[C@H](CO)Nc1nc(c2c(n1)n(cn2)C(C)C)NCCCc3ccccc3

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InChI

InChI 1.06InChI=1S/C21H30N6O/c1-4-17(13-28)24-21-25-19(18-20(26-21)27(14-23-18)15(2)3)22-12-8-11-16-9-6-5-7-10-16/h5-7,9-10,14-15,17,28H,4,8,11-13H2,1-3H3,(H2,22,24,25,26)/t17-/m1/s1

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InChIKey

InChI 1.06HXKIFNLNVMCGAG-QGZVFWFLSA-N

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PDB entries

Showing all 1 items

PDB-8bul:
Structure of DDB1 bound to DS11-engaged CDK12-cyclin K

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