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- ChemComp-2P6: (2S)-1-[1-(4-phenylbutanoyl)-L-prolyl]pyrrolidine-2-carbonitrile -

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Basic information

EntryDatabase: PDB chemical components / ID: 2P6
NameName: (2S)-1-[1-(4-phenylbutanoyl)-L-prolyl]pyrrolidine-2-carbonitrile

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Chemical information

Composition
Formula: C20H25N3O2 / Number of atoms: 50 / Formula weight: 339.431 / Formal charge: 0
Others

CLT

PRO

QEJ

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 2P6 / Ideal coordinates details: Corina / Subcomponent: CLT, PRO, QEJ
History
Create componentMar 15, 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(N1C(C#N)CCC1)C3N(C(=O)CCCc2ccccc2)CCC3
CACTVS 3.370O=C(CCCc1ccccc1)N2CCC[CH]2C(=O)N3CCC[CH]3C#N
OpenEye OEToolkits 1.7.6c1ccc(cc1)CCCC(=O)N2CCCC2C(=O)N3CCCC3C#N

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SMILES CANONICAL

CACTVS 3.370O=C(CCCc1ccccc1)N2CCC[C@H]2C(=O)N3CCC[C@H]3C#N
OpenEye OEToolkits 1.7.6c1ccc(cc1)CCCC(=O)N2CCC[C@H]2C(=O)N3CCC[C@H]3C#N

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InChI

InChI 1.03InChI=1S/C20H25N3O2/c21-15-17-10-5-13-22(17)20(25)18-11-6-14-23(18)19(24)12-4-9-16-7-2-1-3-8-16/h1-3,7-8,17-18H,4-6,9-14H2/t17-,18-/m0/s1

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InChIKey

InChI 1.03SPXFAUXQZWJGCJ-ROUUACIJSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2S)-1-[1-(4-phenylbutanoyl)-L-prolyl]pyrrolidine-2-carbonitrile
OpenEye OEToolkits 1.7.6(2S)-1-[(2S)-1-(4-phenylbutanoyl)pyrrolidin-2-yl]carbonylpyrrolidine-2-carbonitrile

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PDB entries

Showing all 1 items

PDB-4an0:
PROLYL OLIGOPEPTIDASE FROM PORCINE BRAIN WITH A COVALENTLY BOUND INHIBITOR IC-3

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