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- ChemComp-11N: 1-[1'-(3-phenylacryloyl)spiro[1-benzofuran-3,4'-piperidin]-5-yl]m... -

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Basic information

EntryDatabase: PDB chemical components / ID: 11N
NameName: 1-[1'-(3-phenylacryloyl)spiro[1-benzofuran-3,4'-piperidin]-5-yl]methanamine

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Chemical information

Composition
Formula: C22H24N2O2 / Number of atoms: 50 / Formula weight: 348.438 / Formal charge: 0
Others

2zec

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 11N / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2ZEC
History
Create componentJan 10, 2008
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / DrugBank / PubChem / PubChem_TPharma / 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 10.04O=C(N3CCC1(c2c(OC1)ccc(c2)CN)CC3)\C=C\c4ccccc4
CACTVS 3.341NCc1ccc2OCC3(CCN(CC3)C(=O)C=Cc4ccccc4)c2c1
OpenEye OEToolkits 1.5.0c1ccc(cc1)C=CC(=O)N2CCC3(CC2)COc4c3cc(cc4)CN

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SMILES CANONICAL

CACTVS 3.341NCc1ccc2OCC3(CCN(CC3)C(=O)/C=C/c4ccccc4)c2c1
OpenEye OEToolkits 1.5.0c1ccc(cc1)C=CC(=O)N2CCC3(CC2)COc4c3cc(cc4)CN

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InChI

InChI 1.03InChI=1S/C22H24N2O2/c23-15-18-6-8-20-19(14-18)22(16-26-20)10-12-24(13-11-22)21(25)9-7-17-4-2-1-3-5-17/h1-9,14H,10-13,15-16,23H2/b9-7+

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InChIKey

InChI 1.03RQWYWHUKHYFIPB-VQHVLOKHSA-N

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SYSTEMATIC NAME

ACDLabs 10.041-{1'-[(2E)-3-phenylprop-2-enoyl]spiro[1-benzofuran-3,4'-piperidin]-5-yl}methanamine
OpenEye OEToolkits 1.5.01-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-3-phenyl-prop-2-en-1-one

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PDB entries

Showing all 1 items

PDB-2zec:
Potent, Nonpeptide Inhibitors of Human Mast Cell Tryptase

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