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- ChemComp-GQX: 2-[4-(3-methyl-4-oxidanylidene-2,5,6,7-tetrahydroisoindol-1-yl)-1... -

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Basic information

EntryDatabase: PDB chemical components / ID: GQX
NameName: 2-[4-(3-methyl-4-oxidanylidene-2,5,6,7-tetrahydroisoindol-1-yl)-1,3-thiazol-2-yl]guanidine

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Chemical information

Composition
Formula: C13H15N5OS / Number of atoms: 35 / Formula weight: 289.356 / Formal charge: 0
Others

7qz0

Type: non-polymer / PDB classification: HETAIN / Three letter code: GQX / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7QZ0
History
Create componentFeb 3, 2022
Modify descriptorAug 22, 2022
Initial releaseSep 28, 2022
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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385Cc1[nH]c(c2CCCC(=O)c12)c3csc(N=C(N)N)n3
OpenEye OEToolkits 2.0.7Cc1c2c(c([nH]1)c3csc(n3)N=C(N)N)CCCC2=O

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SMILES CANONICAL

CACTVS 3.385Cc1[nH]c(c2CCCC(=O)c12)c3csc(N=C(N)N)n3
OpenEye OEToolkits 2.0.7Cc1c2c(c([nH]1)c3csc(n3)N=C(N)N)CCCC2=O

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InChI

InChI 1.06InChI=1S/C13H15N5OS/c1-6-10-7(3-2-4-9(10)19)11(16-6)8-5-20-13(17-8)18-12(14)15/h5,16H,2-4H2,1H3,(H4,14,15,17,18)

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InChIKey

InChI 1.06KCVACUMTAXEALK-UHFFFAOYSA-N

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PDB entries

Showing all 2 items

PDB-7qz0:
BAZ2A bromodomain in complex with acetylpyrrole derivative compound 83

PDB-8qal:
Crystal Structure of the first bromodomain of BRD4 in complex with acetyl-pyrrole derivative compound 83

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