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- ChemComp-GKI: 1-[2-methyl-4-(3-methylbutyl)-5-(2-piperazin-1-yl-1,3-thiazol-4-y... -

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Basic information

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

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Chemical information

Composition
Formula: C19H28N4OS / Number of atoms: 53 / Formula weight: 360.517 / Formal charge: 0
Others

7qyo

Type: non-polymer / PDB classification: HETAIN / Three letter code: GKI / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7QYO
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 3.385CC(C)CCc1c([nH]c(C)c1C(C)=O)c2csc(n2)N3CCNCC3
OpenEye OEToolkits 2.0.7Cc1c(c(c([nH]1)c2csc(n2)N3CCNCC3)CCC(C)C)C(=O)C

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SMILES CANONICAL

CACTVS 3.385CC(C)CCc1c([nH]c(C)c1C(C)=O)c2csc(n2)N3CCNCC3
OpenEye OEToolkits 2.0.7Cc1c(c(c([nH]1)c2csc(n2)N3CCNCC3)CCC(C)C)C(=O)C

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InChI

InChI 1.06InChI=1S/C19H28N4OS/c1-12(2)5-6-15-17(14(4)24)13(3)21-18(15)16-11-25-19(22-16)23-9-7-20-8-10-23/h11-12,20-21H,5-10H2,1-4H3

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InChIKey

InChI 1.06FEVXGFVVUGZYTO-UHFFFAOYSA-N

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PDB entries

Showing all 3 items

PDB-7qyo:
BAZ2A bromodomain in complex with acetylpyrrole derivative compound 79

PDB-8qan:
Crystal Structure of the first bromodomain of BRD4 in complex with acetyl-pyrrole derivative compound 79

PDB-8qb2:
Crystal Structure of BRPF1 bromodomain in complex with acetyl-pyrrole derivative compound 79

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