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- ChemComp-RWN: (2~{R})-2-[[6-[3-(3-methylphenyl)propylamino]-9-propan-2-yl-purin... -

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Basic information

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

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Chemical information

Composition
Formula: C22H32N6O / Number of atoms: 61 / Formula weight: 396.529 / Formal charge: 0
Others

8bup

Type: non-polymer / PDB classification: HETAIN / Three letter code: RWN / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8BUP
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(NCCCc2cccc(C)c2)c3ncn(C(C)C)c3n1
OpenEye OEToolkits 3.1.0.0CCC(CO)Nc1nc(c2c(n1)n(cn2)C(C)C)NCCCc3cccc(c3)C

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SMILES CANONICAL

CACTVS 3.385CC[C@H](CO)Nc1nc(NCCCc2cccc(C)c2)c3ncn(C(C)C)c3n1
OpenEye OEToolkits 3.1.0.0CC[C@H](CO)Nc1nc(c2c(n1)n(cn2)C(C)C)NCCCc3cccc(c3)C

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InChI

InChI 1.06InChI=1S/C22H32N6O/c1-5-18(13-29)25-22-26-20(19-21(27-22)28(14-24-19)15(2)3)23-11-7-10-17-9-6-8-16(4)12-17/h6,8-9,12,14-15,18,29H,5,7,10-11,13H2,1-4H3,(H2,23,25,26,27)/t18-/m1/s1

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InChIKey

InChI 1.06IAQVCGQJJMTIMM-GOSISDBHSA-N

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PDB entries

Showing all 1 items

PDB-8bup:
Structure of DDB1 bound to DS30-engaged CDK12-cyclin K

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