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- ChemComp-RVU: ~{N}-(1~{H}-benzimidazol-2-yl)-1-(2-methoxy-5-methyl-phenyl)-5-ox... -

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Basic information

EntryDatabase: PDB chemical components / ID: RVU
NameName: ~{N}-(1~{H}-benzimidazol-2-yl)-1-(2-methoxy-5-methyl-phenyl)-5-oxidanylidene-pyrrolidine-3-carboxamide

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Chemical information

Composition
Formula: C20H20N4O3 / Number of atoms: 47 / Formula weight: 364.398 / Formal charge: 0
Others

8bue

Type: non-polymer / PDB classification: HETAIN / Three letter code: RVU / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8BUE
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 3.385COc1ccc(C)cc1N2C[CH](CC2=O)C(=O)Nc3[nH]c4ccccc4n3
OpenEye OEToolkits 3.1.0.0Cc1ccc(c(c1)N2CC(CC2=O)C(=O)Nc3[nH]c4ccccc4n3)OC

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SMILES CANONICAL

CACTVS 3.385COc1ccc(C)cc1N2C[C@H](CC2=O)C(=O)Nc3[nH]c4ccccc4n3
OpenEye OEToolkits 3.1.0.0Cc1ccc(c(c1)N2CC(CC2=O)C(=O)Nc3[nH]c4ccccc4n3)OC

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InChI

InChI 1.06InChI=1S/C20H20N4O3/c1-12-7-8-17(27-2)16(9-12)24-11-13(10-18(24)25)19(26)23-20-21-14-5-3-4-6-15(14)22-20/h3-9,13H,10-11H2,1-2H3,(H2,21,22,23,26)/t13-/m0/s1

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InChIKey

InChI 1.06XSNQFQPVHIAZMA-ZDUSSCGKSA-N

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PDB entries

Showing all 1 items

PDB-8bue:
Structure of DDB1 bound to Z11-engaged CDK12-cyclin K

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