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- ChemComp-GIE: 1-[4-ethyl-2-methyl-5-(2-piperazin-1-yl-1,3-thiazol-4-yl)-1~{H}-p... -

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Basic information

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

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Chemical information

Composition
Formula: C16H22N4OS / Number of atoms: 44 / Formula weight: 318.437 / Formal charge: 0
Others

7r0b

Type: non-polymer / PDB classification: HETAIN / Three letter code: GIE / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7R0B
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)N3CCNCC3
OpenEye OEToolkits 2.0.7CCc1c(c([nH]c1c2csc(n2)N3CCNCC3)C)C(=O)C

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SMILES CANONICAL

CACTVS 3.385CCc1c([nH]c(C)c1C(C)=O)c2csc(n2)N3CCNCC3
OpenEye OEToolkits 2.0.7CCc1c(c([nH]c1c2csc(n2)N3CCNCC3)C)C(=O)C

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InChI

InChI 1.06InChI=1S/C16H22N4OS/c1-4-12-14(11(3)21)10(2)18-15(12)13-9-22-16(19-13)20-7-5-17-6-8-20/h9,17-18H,4-8H2,1-3H3

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InChIKey

InChI 1.06GSMRYQUEJCTMHR-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-7r0b:
BAZ2A bromodomain in complex with acetylpyrrole derivative compound 47

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