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- ChemComp-GGQ: 1-[2-methyl-5-(2-piperazin-1-yl-1,3-thiazol-4-yl)-4-[3,3,3-tris(f... -

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Basic information

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

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Chemical information

Composition
Formula: C17H21F3N4OS / Number of atoms: 47 / Formula weight: 386.435 / Formal charge: 0
Others

7qxl

Type: non-polymer / PDB classification: HETAIN / Three letter code: GGQ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7QXL
History
Create componentFeb 2, 2022
Modify descriptorAug 22, 2022
Modify atom idSep 21, 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 3.385CC(=O)c1c(C)[nH]c(c1CCC(F)(F)F)c2csc(n2)N3CCNCC3
OpenEye OEToolkits 3.1.0.0Cc1c(c(c([nH]1)c2csc(n2)N3CCNCC3)CCC(F)(F)F)C(=O)C

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SMILES CANONICAL

CACTVS 3.385CC(=O)c1c(C)[nH]c(c1CCC(F)(F)F)c2csc(n2)N3CCNCC3
OpenEye OEToolkits 3.1.0.0Cc1c(c(c([nH]1)c2csc(n2)N3CCNCC3)CCC(F)(F)F)C(=O)C

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InChI

InChI 1.06InChI=1S/C17H21F3N4OS/c1-10-14(11(2)25)12(3-4-17(18,19)20)15(22-10)13-9-26-16(23-13)24-7-5-21-6-8-24/h9,21-22H,3-8H2,1-2H3

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InChIKey

InChI 1.06MWUAUINBVTULOI-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-7qxl:
BAZ2A bromodomain in complex with acetylpyrrole derivative compound 77

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