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- ChemComp-HQX: (2~{S},3~{S})-2-acetamido-~{N}-(3-bromanylprop-2-ynyl)-3-methyl-p... -

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Basic information

EntryDatabase: PDB chemical components / ID: HQX
NameName: (2~{S},3~{S})-2-acetamido-~{N}-(3-bromanylprop-2-ynyl)-3-methyl-pentanamide

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Chemical information

Composition
Formula: C11H17BrN2O2 / Number of atoms: 33 / Formula weight: 289.169 / Formal charge: 0
Others

7r05

Type: non-polymer / PDB classification: HETAIN / Three letter code: HQX / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7R05
History
Create componentFeb 7, 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[CH](C)[CH](NC(C)=O)C(=O)NCC#CBr
OpenEye OEToolkits 2.0.7CCC(C)C(C(=O)NCC#CBr)NC(=O)C

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SMILES CANONICAL

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

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InChI

InChI 1.06InChI=1S/C11H17BrN2O2/c1-4-8(2)10(14-9(3)15)11(16)13-7-5-6-12/h8,10H,4,7H2,1-3H3,(H,13,16)(H,14,15)/t8-,10-/m0/s1

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InChIKey

InChI 1.06RXUWJGHXIHPACB-WPRPVWTQSA-N

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PDB entries

Showing all 1 items

PDB-7r05:
ATAD2 in complex with PepLite-Ile

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