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- ChemComp-96B: (2R)-2-phenylpyrrolidine -

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Basic information

EntryDatabase: PDB chemical components / ID: 96B
NameName: (2R)-2-phenylpyrrolidine

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Chemical information

Composition
Formula: C10H13N / Number of atoms: 24 / Formula weight: 147.217 / Formal charge: 0
Others

4yjh

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 96B / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4YJH
History
Create componentMar 4, 2015
Initial releaseApr 6, 2016
External linksUniChem / ChemSpider / ChemicalBook / CompTox / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / 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 12.01N1C(CCC1)c2ccccc2
CACTVS 3.385C1CN[CH](C1)c2ccccc2
OpenEye OEToolkits 1.9.2c1ccc(cc1)C2CCCN2

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SMILES CANONICAL

CACTVS 3.385C1CN[C@H](C1)c2ccccc2
OpenEye OEToolkits 1.9.2c1ccc(cc1)[C@H]2CCCN2

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InChI

InChI 1.03InChI=1S/C10H13N/c1-2-5-9(6-3-1)10-7-4-8-11-10/h1-3,5-6,10-11H,4,7-8H2/t10-/m1/s1

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InChIKey

InChI 1.03JUTDHSGANMHVIC-SNVBAGLBSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2R)-2-phenylpyrrolidine
OpenEye OEToolkits 1.9.2(2R)-2-phenylpyrrolidine

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PDB entries

Showing all 1 items

PDB-4yjh:
Crystal structure of DAAO(Y228L/R283G) variant (R-2-phenylpyrrolidine binding form)

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