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- ChemComp-S7T: 4-acetyl-3-ethyl-N-(3-(3-(hydroxyamino)-3-oxopropyl)phenyl)-5-met... -

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Basic information

EntryDatabase: PDB chemical components / ID: S7T
NameName: 4-acetyl-3-ethyl-N-(3-(3-(hydroxyamino)-3-oxopropyl)phenyl)-5-methyl-1H-pyrrole-2-carboxamide
Synonyms: 4-ethanoyl-3-ethyl-5-methyl-~{N}-[3-[3-(oxidanylamino)-3-oxidanylidene-propyl]phenyl]-1~{H}-pyrrole-2-carboxamide

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Chemical information

Composition
Formula: C19H23N3O4 / Number of atoms: 49 / Formula weight: 357.404 / Formal charge: 0
Others

7axr

Type: non-polymer / PDB classification: HETAIN / Three letter code: S7T / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7AXR
History
Create componentNov 11, 2020
Initial releaseOct 6, 2021
External linksUniChem / ChemSpider / 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)C(=O)Nc2cccc(CCC(=O)NO)c2
OpenEye OEToolkits 2.0.7CCc1c(c([nH]c1C(=O)Nc2cccc(c2)CCC(=O)NO)C)C(=O)C

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SMILES CANONICAL

CACTVS 3.385CCc1c([nH]c(C)c1C(C)=O)C(=O)Nc2cccc(CCC(=O)NO)c2
OpenEye OEToolkits 2.0.7CCc1c(c([nH]c1C(=O)Nc2cccc(c2)CCC(=O)NO)C)C(=O)C

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InChI

InChI 1.03InChI=1S/C19H23N3O4/c1-4-15-17(12(3)23)11(2)20-18(15)19(25)21-14-7-5-6-13(10-14)8-9-16(24)22-26/h5-7,10,20,26H,4,8-9H2,1-3H3,(H,21,25)(H,22,24)

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InChIKey

InChI 1.03JZECKTZTLWIBPJ-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-7axr:
Crystal structure of BRD4(1) bound to the dual BET-HDAC inhibitor LSH24

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