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

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Basic information

EntryDatabase: PDB chemical components / ID: GIJ
NameName: (2~{R})-1-[4-(4-ethanoyl-3-ethyl-5-methyl-1~{H}-pyrrol-2-yl)-1,3-thiazol-2-yl]-~{N}-[3,3,3-tris(fluoranyl)propyl]piperazine-2-carboxamide

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Chemical information

Composition
Formula: C20H26F3N5O2S / Number of atoms: 57 / Formula weight: 457.513 / Formal charge: 0
Others

7qyw

Type: non-polymer / PDB classification: HETAIN / Three letter code: GIJ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7QYW
History
Create componentFeb 3, 2022
Modify descriptorAug 22, 2022
Initial releaseSep 28, 2022
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 3.385CCc1c([nH]c(C)c1C(C)=O)c2csc(n2)N3CCNC[CH]3C(=O)NCCC(F)(F)F
OpenEye OEToolkits 2.0.7CCc1c(c([nH]c1c2csc(n2)N3CCNCC3C(=O)NCCC(F)(F)F)C)C(=O)C

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SMILES CANONICAL

CACTVS 3.385CCc1c([nH]c(C)c1C(C)=O)c2csc(n2)N3CCNC[C@@H]3C(=O)NCCC(F)(F)F
OpenEye OEToolkits 2.0.7CCc1c(c([nH]c1c2csc(n2)N3CCNC[C@@H]3C(=O)NCCC(F)(F)F)C)C(=O)C

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InChI

InChI 1.06InChI=1S/C20H26F3N5O2S/c1-4-13-16(12(3)29)11(2)26-17(13)14-10-31-19(27-14)28-8-7-24-9-15(28)18(30)25-6-5-20(21,22)23/h10,15,24,26H,4-9H2,1-3H3,(H,25,30)/t15-/m1/s1

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InChIKey

InChI 1.06PLKCLYWKGAEBFY-OAHLLOKOSA-N

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PDB entries

Showing all 1 items

PDB-7qyw:
BAZ2A bromodomain in complex with acetylpyrrole derivative compound 111

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