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- ChemComp-RQE: ~{N}-(1~{H}-benzimidazol-2-ylmethyl)-9-(1-methylpyrazol-4-yl)-2-m... -

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ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: RQE
NameName: ~{N}-(1~{H}-benzimidazol-2-ylmethyl)-9-(1-methylpyrazol-4-yl)-2-morpholin-4-yl-purin-6-amine

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Chemical information

Composition
Formula: C21H22N10O / Number of atoms: 54 / Formula weight: 430.466 / Formal charge: 0
Others

8bu6

Type: non-polymer / PDB classification: HETAIN / Three letter code: RQE / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8BU6
History
Create componentDec 6, 2022
Other modificationSep 8, 2023
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]c5ccccc5n4)nc(nc23)N6CCOCC6
OpenEye OEToolkits 3.1.0.0Cn1cc(cn1)n2cnc3c2nc(nc3NCc4[nH]c5ccccc5n4)N6CCOCC6

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SMILES CANONICAL

CACTVS 3.385Cn1cc(cn1)n2cnc3c(NCc4[nH]c5ccccc5n4)nc(nc23)N6CCOCC6
OpenEye OEToolkits 3.1.0.0Cn1cc(cn1)n2cnc3c2nc(nc3NCc4[nH]c5ccccc5n4)N6CCOCC6

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InChI

InChI 1.06InChI=1S/C21H22N10O/c1-29-12-14(10-24-29)31-13-23-18-19(22-11-17-25-15-4-2-3-5-16(15)26-17)27-21(28-20(18)31)30-6-8-32-9-7-30/h2-5,10,12-13H,6-9,11H2,1H3,(H,25,26)(H,22,27,28)

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InChIKey

InChI 1.06JFGZKHLBVCENSW-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-8bu6:
Structure of DDB1 bound to DS55-engaged CDK12-cyclin K

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