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- ChemComp-8DK: N-(1,3-benzodioxol-5-ylmethyl)-2-[3-(3,4-dimethylphenyl)-7-oxidan... -

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Basic information

EntryDatabase: PDB chemical components / ID: 8DK
NameName: N-(1,3-benzodioxol-5-ylmethyl)-2-[3-(3,4-dimethylphenyl)-7-oxidanylidene-[1,2,3]triazolo[4,5-d]pyrimidin-6-yl]ethanamide

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Chemical information

Composition
Formula: C22H20N6O4 / Number of atoms: 52 / Formula weight: 432.432 / Formal charge: 0
Others

7x4u

Type: non-polymer / PDB classification: HETAIN / Three letter code: 8DK / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7X4U
History
Create componentMar 8, 2022
Initial releaseMar 8, 2023
External linksUniChem / ChemSpider / BindingDB / PubChem / ZINC / 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 3.385Cc1ccc(cc1C)n2nnc3C(=O)N(CC(=O)NCc4ccc5OCOc5c4)C=Nc23
OpenEye OEToolkits 2.0.7Cc1ccc(cc1C)n2c3c(nn2)C(=O)N(C=N3)CC(=O)NCc4ccc5c(c4)OCO5

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SMILES CANONICAL

CACTVS 3.385Cc1ccc(cc1C)n2nnc3C(=O)N(CC(=O)NCc4ccc5OCOc5c4)C=Nc23
OpenEye OEToolkits 2.0.7Cc1ccc(cc1C)n2c3c(nn2)C(=O)N(C=N3)CC(=O)NCc4ccc5c(c4)OCO5

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InChI

InChI 1.03InChI=1S/C22H20N6O4/c1-13-3-5-16(7-14(13)2)28-21-20(25-26-28)22(30)27(11-24-21)10-19(29)23-9-15-4-6-17-18(8-15)32-12-31-17/h3-8,11H,9-10,12H2,1-2H3,(H,23,29)

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InChIKey

InChI 1.03ZUYKNWLWIGKTSN-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-7x4u:
Crystal structure of ERK2 with an allosteric inhibitor 2

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