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- ChemComp-GQF: 1-[4-cyclopentyl-2-methyl-5-(2-piperazin-1-yl-1,3-thiazol-4-yl)-1... -

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Basic information

EntryDatabase: PDB chemical components / ID: GQF
NameName: 1-[4-cyclopentyl-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: C19H26N4OS / Number of atoms: 51 / Formula weight: 358.501 / Formal charge: 0
Others

7qye

Type: non-polymer / PDB classification: HETAIN / Three letter code: GQF / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7QYE
History
Create componentFeb 3, 2022
Modify descriptorAug 22, 2022
Initial releaseSep 28, 2022
External linksUniChem / ChemSpider / ChEMBL / 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 3.385CC(=O)c1c(C)[nH]c(c2csc(n2)N3CCNCC3)c1C4CCCC4
OpenEye OEToolkits 2.0.7Cc1c(c(c([nH]1)c2csc(n2)N3CCNCC3)C4CCCC4)C(=O)C

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SMILES CANONICAL

CACTVS 3.385CC(=O)c1c(C)[nH]c(c2csc(n2)N3CCNCC3)c1C4CCCC4
OpenEye OEToolkits 2.0.7Cc1c(c(c([nH]1)c2csc(n2)N3CCNCC3)C4CCCC4)C(=O)C

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InChI

InChI 1.06InChI=1S/C19H26N4OS/c1-12-16(13(2)24)17(14-5-3-4-6-14)18(21-12)15-11-25-19(22-15)23-9-7-20-8-10-23/h11,14,20-21H,3-10H2,1-2H3

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InChIKey

InChI 1.06HIQSGTMYVPXYRT-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-7qye:
BAZ2A bromodomain in complex with acetylpyrrole derivative compound 78

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