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- ChemComp-LIR: 2-[(3S)-3-AMINOPIPERIDIN-1-YL]-1-(2-CYANOBENZYL)-5-METHYL-4,6-DIO... -

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Basic information

EntryDatabase: PDB chemical components / ID: LIR
NameName: 2-[(3S)-3-aminopiperidin-1-yl]-1-(2-cyanobenzyl)-5-methyl-4,6-dioxo-3,4,5,6-tetrahydropyrrolo[3,4-D]imidazol-1-ium

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Chemical information

Composition
Formula: C19H21N6O2 / Number of atoms: 48 / Formula weight: 365.409 / Formal charge: 1
Others

2i3z

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: LIR / Model coordinates PDB-ID: 2I3Z
History
Create componentAug 22, 2006
Modify descriptorJun 4, 2011
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 10.04N#Cc1ccccc1C[n+]2c(nc3c2C(=O)N(C3=O)C)N4CCCC(N)C4
CACTVS 3.341CN1C(=O)c2[nH]c(N3CCC[CH](N)C3)[n+](Cc4ccccc4C#N)c2C1=O
OpenEye OEToolkits 1.5.0CN1C(=O)c2c([n+](c([nH]2)N3CCCC(C3)N)Cc4ccccc4C#N)C1=O

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SMILES CANONICAL

CACTVS 3.341CN1C(=O)c2[nH]c(N3CCC[C@H](N)C3)[n+](Cc4ccccc4C#N)c2C1=O
OpenEye OEToolkits 1.5.0CN1C(=O)c2c([n+](c([nH]2)N3CCC[C@@H](C3)N)Cc4ccccc4C#N)C1=O

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InChI

InChI 1.03InChI=1S/C19H20N6O2/c1-23-17(26)15-16(18(23)27)25(10-13-6-3-2-5-12(13)9-20)19(22-15)24-8-4-7-14(21)11-24/h2-3,5-6,14H,4,7-8,10-11,21H2,1H3/p+1/t14-/m0/s1

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InChIKey

InChI 1.03WVRGIUWTFUXDGX-AWEZNQCLSA-O

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SYSTEMATIC NAME

ACDLabs 10.042-[(3S)-3-aminopiperidin-1-yl]-1-(2-cyanobenzyl)-5-methyl-4,6-dioxo-3,4,5,6-tetrahydropyrrolo[3,4-d]imidazol-1-ium
OpenEye OEToolkits 1.5.02-[[2-[(3S)-3-aminopiperidin-1-yl]-5-methyl-4,6-dioxo-3H-pyrrolo[3,4-d]imidazol-1-ium-1-yl]methyl]benzonitrile

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PDB entries

Showing all 1 items

PDB-2i3z:
rat DPP-IV with xanthine mimetic inhibitor #7

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