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- ChemComp-JJ9: N-(2-acetamidoethyl)-4-(4-methanoyl-1,3-thiazol-2-yl)benzamide -

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Basic information

EntryDatabase: PDB chemical components / ID: JJ9
NameName: N-(2-acetamidoethyl)-4-(4-methanoyl-1,3-thiazol-2-yl)benzamide

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Chemical information

Composition
Formula: C15H15N3O3S / Number of atoms: 37 / Formula weight: 317.363 / Formal charge: 0
Others

7yaa

Type: non-polymer / PDB classification: HETAIN / Three letter code: JJ9 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7YAA
History
Create componentAug 18, 2022
Initial releaseNov 15, 2023
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)NCCNC(=O)c1ccc(cc1)c2scc(C=O)n2
OpenEye OEToolkits 2.0.7CC(=O)NCCNC(=O)c1ccc(cc1)c2nc(cs2)C=O

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SMILES CANONICAL

CACTVS 3.385CC(=O)NCCNC(=O)c1ccc(cc1)c2scc(C=O)n2
OpenEye OEToolkits 2.0.7CC(=O)NCCNC(=O)c1ccc(cc1)c2nc(cs2)C=O

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InChI

InChI 1.06InChI=1S/C15H15N3O3S/c1-10(20)16-6-7-17-14(21)11-2-4-12(5-3-11)15-18-13(8-19)9-22-15/h2-5,8-9H,6-7H2,1H3,(H,16,20)(H,17,21)

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InChIKey

InChI 1.06RKZUYEHRAHKPLS-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-7yaa:
Crystal structure analysis of cp3 bound BCLxl

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