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- ChemComp-GJC: 2-[4-[[4-[4-(4-ethanoyl-3-ethyl-5-methyl-1~{H}-pyrrol-2-yl)-1,3-t... -

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Basic information

EntryDatabase: PDB chemical components / ID: GJC
NameName: 2-[4-[[4-[4-(4-ethanoyl-3-ethyl-5-methyl-1~{H}-pyrrol-2-yl)-1,3-thiazol-2-yl]piperazin-1-yl]methyl]-1,2,3-triazol-1-yl]ethanamide

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Chemical information

Composition
Formula: C21H28N8O2S / Number of atoms: 60 / Formula weight: 456.564 / Formal charge: 0
Others

7qyu

Type: non-polymer / PDB classification: HETAIN / Three letter code: GJC / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7QYU
History
Create componentFeb 3, 2022
Modify descriptorAug 22, 2022
Initial releaseSep 28, 2022
External linksUniChem / ChemSpider / ChEMBL / PubChem / 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 3.385CCc1c([nH]c(C)c1C(C)=O)c2csc(n2)N3CCN(CC3)Cc4cn(CC(N)=O)nn4
OpenEye OEToolkits 2.0.7CCc1c(c([nH]c1c2csc(n2)N3CCN(CC3)Cc4cn(nn4)CC(=O)N)C)C(=O)C

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SMILES CANONICAL

CACTVS 3.385CCc1c([nH]c(C)c1C(C)=O)c2csc(n2)N3CCN(CC3)Cc4cn(CC(N)=O)nn4
OpenEye OEToolkits 2.0.7CCc1c(c([nH]c1c2csc(n2)N3CCN(CC3)Cc4cn(nn4)CC(=O)N)C)C(=O)C

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InChI

InChI 1.06InChI=1S/C21H28N8O2S/c1-4-16-19(14(3)30)13(2)23-20(16)17-12-32-21(24-17)28-7-5-27(6-8-28)9-15-10-29(26-25-15)11-18(22)31/h10,12,23H,4-9,11H2,1-3H3,(H2,22,31)

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InChIKey

InChI 1.06JHPCBFLUKPVPEM-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-7qyu:
BAZ2A bromodomain in complex with acetylpyrrole derivative compound 88

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