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- ChemComp-M9H: 2-(methylamino)-~{N}-[[3-[[2-(methylamino)ethanoylamino]methyl]ph... -

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Basic information

EntryDatabase: PDB chemical components / ID: M9H
NameName: 2-(methylamino)-~{N}-[[3-[[2-(methylamino)ethanoylamino]methyl]phenyl]methyl]ethanamide

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Chemical information

Composition
Formula: C14H22N4O2 / Number of atoms: 42 / Formula weight: 278.35 / Formal charge: 0
Others

6t2f

Type: non-polymer / PDB classification: HETAIN / Three letter code: M9H / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6T2F
History
Create componentOct 8, 2019
Initial releaseJan 29, 2020
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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385CNCC(=O)NCc1cccc(CNC(=O)CNC)c1
OpenEye OEToolkits 2.0.7CNCC(=O)NCc1cccc(c1)CNC(=O)CNC

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SMILES CANONICAL

CACTVS 3.385CNCC(=O)NCc1cccc(CNC(=O)CNC)c1
OpenEye OEToolkits 2.0.7CNCC(=O)NCc1cccc(c1)CNC(=O)CNC

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InChI

InChI 1.03InChI=1S/C14H22N4O2/c1-15-9-13(19)17-7-11-4-3-5-12(6-11)8-18-14(20)10-16-2/h3-6,15-16H,7-10H2,1-2H3,(H,17,19)(H,18,20)

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InChIKey

InChI 1.03CUFJKZFCOYUISD-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-6t2f:
Multicomponent Peptide Stapling as a Diversity-Driven Tool for the Development of Inhibitors of Protein-Protein Interactions

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