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- ChemComp-NY4: N-{4-[(1S)-1-aminoethyl]phenyl}cyclopropanecarboxamide -

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Basic information

EntryDatabase: PDB chemical components / ID: NY4
NameName: N-{4-[(1S)-1-aminoethyl]phenyl}cyclopropanecarboxamide

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Chemical information

Composition
Formula: C12H16N2O / Number of atoms: 31 / Formula weight: 204.268 / Formal charge: 0
Others

5qrs

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: NY4 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5QRS
History
Create componentMay 29, 2019
Initial releaseJul 10, 2019
External linksUniChem / ChemSpider / PubChem / ZINC / 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 12.01NC(C)c1ccc(cc1)NC(=O)C2CC2
CACTVS 3.385C[CH](N)c1ccc(NC(=O)C2CC2)cc1
OpenEye OEToolkits 2.0.6CC(c1ccc(cc1)NC(=O)C2CC2)N

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SMILES CANONICAL

CACTVS 3.385C[C@H](N)c1ccc(NC(=O)C2CC2)cc1
OpenEye OEToolkits 2.0.6C[C@@H](c1ccc(cc1)NC(=O)C2CC2)N

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InChI

InChI 1.03InChI=1S/C12H16N2O/c1-8(13)9-4-6-11(7-5-9)14-12(15)10-2-3-10/h4-8,10H,2-3,13H2,1H3,(H,14,15)/t8-/m0/s1

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InChIKey

InChI 1.03CELFORIQAQLUCB-QMMMGPOBSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-{4-[(1S)-1-aminoethyl]phenyl}cyclopropanecarboxamide
OpenEye OEToolkits 2.0.6~{N}-[4-[(1~{S})-1-azanylethyl]phenyl]cyclopropanecarboxamide

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PDB entries

Showing all 2 items

PDB-5qrs:
PanDDA analysis group deposition -- Crystal Structure of human Brachyury in complex with Z1891773393

PDB-5r8l:
PanDDA analysis group deposition INTERLEUKIN-1 BETA -- Fragment Z1891773393 in complex with INTERLEUKIN-1 BETA

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