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- ChemComp-D4K: (2~{R})-2-[(~{S})-(3-methoxyphenyl)-phenyl-methyl]pyrrolidine -

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Basic information

EntryDatabase: PDB chemical components / ID: D4K
NameName: (2~{R})-2-[(~{S})-(3-methoxyphenyl)-phenyl-methyl]pyrrolidine

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Chemical information

Composition
Formula: C18H21NO / Number of atoms: 41 / Formula weight: 267.365 / Formal charge: 0
Others

6fbw

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: D4K / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6FBW
History
Create componentDec 20, 2017
Initial releaseMay 16, 2018
External linksUniChem / ChemSpider / PubChem / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385COc1cccc(c1)[CH]([CH]2CCCN2)c3ccccc3
OpenEye OEToolkits 2.0.6COc1cccc(c1)C(c2ccccc2)C3CCCN3

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SMILES CANONICAL

CACTVS 3.385COc1cccc(c1)[C@@H]([C@H]2CCCN2)c3ccccc3
OpenEye OEToolkits 2.0.6COc1cccc(c1)[C@H](c2ccccc2)[C@H]3CCCN3

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InChI

InChI 1.03InChI=1S/C18H21NO/c1-20-16-10-5-9-15(13-16)18(17-11-6-12-19-17)14-7-3-2-4-8-14/h2-5,7-10,13,17-19H,6,11-12H2,1H3/t17-,18+/m1/s1

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InChIKey

InChI 1.03JABPEOHMWOYYAX-MSOLQXFVSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.6(2~{R})-2-[(~{S})-(3-methoxyphenyl)-phenyl-methyl]pyrrolidine

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PDB entries

Showing all 1 items

PDB-6fbw:
Crystal structure of C-terminal modified Tau peptide-hybrid 4.2f-II with 14-3-3sigma

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