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- ChemComp-0NN: 1-benzyl-N-[3-(1'H,3H-spiro[2-benzofuran-1,4'-piperidin]-1'-yl)pr... -

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Basic information

EntryDatabase: PDB chemical components / ID: 0NN
NameName: 1-benzyl-N-[3-(1'H,3H-spiro[2-benzofuran-1,4'-piperidin]-1'-yl)propyl]-D-prolinamide

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Chemical information

Composition
Formula: C27H35N3O2 / Number of atoms: 67 / Formula weight: 433.586 / Formal charge: 0
Others

4ea3

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 0NN / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4EA3
History
Create componentMar 22, 2012
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(NCCCN3CCC2(OCc1c2cccc1)CC3)C5N(Cc4ccccc4)CCC5
CACTVS 3.370O=C(NCCCN1CCC2(CC1)OCc3ccccc23)[CH]4CCCN4Cc5ccccc5
OpenEye OEToolkits 1.7.6c1ccc(cc1)CN2CCCC2C(=O)NCCCN3CCC4(CC3)c5ccccc5CO4

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SMILES CANONICAL

CACTVS 3.370O=C(NCCCN1CCC2(CC1)OCc3ccccc23)[C@H]4CCCN4Cc5ccccc5
OpenEye OEToolkits 1.7.6c1ccc(cc1)CN2CCC[C@@H]2C(=O)NCCCN3CCC4(CC3)c5ccccc5CO4

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InChI

InChI 1.03InChI=1S/C27H35N3O2/c31-26(25-12-6-17-30(25)20-22-8-2-1-3-9-22)28-15-7-16-29-18-13-27(14-19-29)24-11-5-4-10-23(24)21-32-27/h1-5,8-11,25H,6-7,12-21H2,(H,28,31)/t25-/m1/s1

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InChIKey

InChI 1.03MAKMQGKJURAJEN-RUZDIDTESA-N

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SYSTEMATIC NAME

ACDLabs 12.011-benzyl-N-[3-(1'H,3H-spiro[2-benzofuran-1,4'-piperidin]-1'-yl)propyl]-D-prolinamide
OpenEye OEToolkits 1.7.6(2R)-1-(phenylmethyl)-N-(3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropyl)pyrrolidine-2-carboxamide

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PDB entries

Showing all 1 items

PDB-4ea3:
Structure of the N/OFQ Opioid Receptor in Complex with a Peptide Mimetic

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