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- ChemComp-RQL: (2~{R})-2-[[6-[[5,6-bis(chloranyl)-1~{H}-benzimidazol-2-yl]methyl... -

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Basic information

EntryDatabase: PDB chemical components / ID: RQL
NameName: (2~{R})-2-[[6-[[5,6-bis(chloranyl)-1~{H}-benzimidazol-2-yl]methylamino]-9-(1-methylpyrazol-4-yl)purin-2-yl]amino]butan-1-ol

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Chemical information

Composition
Formula: C21H22Cl2N10O / Number of atoms: 56 / Formula weight: 501.372 / Formal charge: 0
Others

8bu4

Type: non-polymer / PDB classification: HETAIN / Three letter code: RQL / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8BU4
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 3.385CC[CH](CO)Nc1nc(NCc2[nH]c3cc(Cl)c(Cl)cc3n2)c4ncn(c5cnn(C)c5)c4n1
OpenEye OEToolkits 3.1.0.0CCC(CO)Nc1nc(c2c(n1)n(cn2)c3cnn(c3)C)NCc4[nH]c5cc(c(cc5n4)Cl)Cl

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SMILES CANONICAL

CACTVS 3.385CC[C@H](CO)Nc1nc(NCc2[nH]c3cc(Cl)c(Cl)cc3n2)c4ncn(c5cnn(C)c5)c4n1
OpenEye OEToolkits 3.1.0.0CC[C@H](CO)Nc1nc(c2c(n1)n(cn2)c3cnn(c3)C)NCc4[nH]c5cc(c(cc5n4)Cl)Cl

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InChI

InChI 1.06InChI=1S/C21H22Cl2N10O/c1-3-11(9-34)27-21-30-19(18-20(31-21)33(10-25-18)12-6-26-32(2)8-12)24-7-17-28-15-4-13(22)14(23)5-16(15)29-17/h4-6,8,10-11,34H,3,7,9H2,1-2H3,(H,28,29)(H2,24,27,30,31)/t11-/m1/s1

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InChIKey

InChI 1.06QUGBKWYKYATQSZ-LLVKDONJSA-N

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PDB entries

Showing all 2 items

PDB-8bu1:
Structure of DDB1 bound to DS17-engaged CDK12-cyclin K

PDB-8bu4:
Structure of DDB1 bound to DS22-engaged CDK12-cyclin K

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