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- ChemComp-RMF: ~{N}-[[5,6-bis(chloranyl)-1~{H}-benzimidazol-2-yl]methyl]-9-(1-me... -

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Basic information

EntryDatabase: PDB chemical components / ID: RMF
NameName: ~{N}-[[5,6-bis(chloranyl)-1~{H}-benzimidazol-2-yl]methyl]-9-(1-methylpyrazol-4-yl)-2-morpholin-4-yl-purin-6-amine

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Chemical information

Composition
Formula: C21H20Cl2N10O / Number of atoms: 54 / Formula weight: 499.356 / Formal charge: 0
Others

8bu5

Type: non-polymer / PDB classification: HETAIN / Three letter code: RMF / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8BU5
History
Create componentDec 5, 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 3.385Cn1cc(cn1)n2cnc3c(NCc4[nH]c5cc(Cl)c(Cl)cc5n4)nc(nc23)N6CCOCC6
OpenEye OEToolkits 3.1.0.0Cn1cc(cn1)n2cnc3c2nc(nc3NCc4[nH]c5cc(c(cc5n4)Cl)Cl)N6CCOCC6

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SMILES CANONICAL

CACTVS 3.385Cn1cc(cn1)n2cnc3c(NCc4[nH]c5cc(Cl)c(Cl)cc5n4)nc(nc23)N6CCOCC6
OpenEye OEToolkits 3.1.0.0Cn1cc(cn1)n2cnc3c2nc(nc3NCc4[nH]c5cc(c(cc5n4)Cl)Cl)N6CCOCC6

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InChI

InChI 1.06InChI=1S/C21H20Cl2N10O/c1-31-10-12(8-26-31)33-11-25-18-19(29-21(30-20(18)33)32-2-4-34-5-3-32)24-9-17-27-15-6-13(22)14(23)7-16(15)28-17/h6-8,10-11H,2-5,9H2,1H3,(H,27,28)(H,24,29,30)

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InChIKey

InChI 1.06FSELUFUYNUNZKD-UHFFFAOYSA-N

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PDB entries

Showing all 3 items

PDB-8bu5:
Structure of DDB1 bound to SR-4835-engaged CDK12-cyclin K

PDB-8p81:
Crystal structure of human Cdk12/Cyclin K in complex with inhibitor SR-4835

PDB-9fmr:
Structure of DDB1/Cdk12/Cyclin K with molecular glue SR-4835

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