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- ChemComp-463: N-[3-(aminomethyl)phenyl]acetamide -

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Basic information

EntryDatabase: PDB chemical components / ID: 463
NameName: N-[3-(aminomethyl)phenyl]acetamide

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Chemical information

Composition
Formula: C9H12N2O / Number of atoms: 24 / Formula weight: 164.204 / Formal charge: 0
Others

4y3g

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 463 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4Y3G
History
Create componentFeb 10, 2015
Initial releaseFeb 17, 2016
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

ACDLabs 12.01O=C(Nc1cc(ccc1)CN)C
CACTVS 3.385CC(=O)Nc1cccc(CN)c1
OpenEye OEToolkits 1.9.2CC(=O)Nc1cccc(c1)CN

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SMILES CANONICAL

CACTVS 3.385CC(=O)Nc1cccc(CN)c1
OpenEye OEToolkits 1.9.2CC(=O)Nc1cccc(c1)CN

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InChI

InChI 1.03InChI=1S/C9H12N2O/c1-7(12)11-9-4-2-3-8(5-9)6-10/h2-5H,6,10H2,1H3,(H,11,12)

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InChIKey

InChI 1.03JLFWORHZSACMOG-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-[3-(aminomethyl)phenyl]acetamide
OpenEye OEToolkits 1.9.2N-[3-(aminomethyl)phenyl]ethanamide

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PDB entries

Showing all 4 items

PDB-4y3g:
Endothiapepsin in complex with fragment 285

PDB-5n3f:
cAMP-dependent Protein Kinase A from Cricetulus griseus in complex with fragment like molecule N-[3-(aminomethyl)phenyl]acetamide

PDB-6sas:
Human Carbonic Anhydrase II in complex with fragment.

PDB-8c30:
Crystal structure of 14-3-3 in complex with PyrinpS242 and a protein/peptide interface fragment

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