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- ChemComp-IIV: (2~{S})-2-acetamido-~{N}-(3-bromanylprop-2-ynyl)butanediamide -

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Basic information

EntryDatabase: PDB chemical components / ID: IIV
NameName: (2~{S})-2-acetamido-~{N}-(3-bromanylprop-2-ynyl)butanediamide

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Chemical information

Composition
Formula: C9H12BrN3O3 / Number of atoms: 28 / Formula weight: 290.114 / Formal charge: 0
Others

7z9h

Type: non-polymer / PDB classification: HETAIN / Three letter code: IIV / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7Z9H
History
Create componentMar 22, 2022
Modify descriptorAug 22, 2022
Initial releaseNov 23, 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)N[CH](CC(N)=O)C(=O)NCC#CBr
OpenEye OEToolkits 2.0.7CC(=O)NC(CC(=O)N)C(=O)NCC#CBr

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SMILES CANONICAL

CACTVS 3.385CC(=O)N[C@@H](CC(N)=O)C(=O)NCC#CBr
OpenEye OEToolkits 2.0.7CC(=O)N[C@@H](CC(=O)N)C(=O)NCC#CBr

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InChI

InChI 1.06InChI=1S/C9H12BrN3O3/c1-6(14)13-7(5-8(11)15)9(16)12-4-2-3-10/h7H,4-5H2,1H3,(H2,11,15)(H,12,16)(H,13,14)/t7-/m0/s1

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InChIKey

InChI 1.06JMTFRQZEUVQLRL-ZETCQYMHSA-N

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PDB entries

Showing all 1 items

PDB-7z9h:
ATAD2 in complex with PepLite-Asp

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