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- ChemComp-T22: 2-({6-[(3R)-3-aminopiperidin-1-yl]-3-methyl-2,4-dioxo-3,4-dihydro... -

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Basic information

EntryDatabase: PDB chemical components / ID: T22
NameName: 2-({6-[(3R)-3-aminopiperidin-1-yl]-3-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl}methyl)benzonitrile
Synonyms: Alogliptin

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Chemical information

Composition
Formula: C18H21N5O2 / Number of atoms: 46 / Formula weight: 339.392 / Formal charge: 0
Others

3g0b

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: T22 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3G0B
History
Create componentFeb 3, 2009
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsMar 28, 2016
Modify synonymsMar 1, 2021
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#Cc1ccccc1CN2C(=O)N(C(=O)C=C2N3CCCC(N)C3)C
CACTVS 3.341CN1C(=O)C=C(N2CCC[CH](N)C2)N(Cc3ccccc3C#N)C1=O
OpenEye OEToolkits 1.5.0CN1C(=O)C=C(N(C1=O)Cc2ccccc2C#N)N3CCCC(C3)N

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SMILES CANONICAL

CACTVS 3.341CN1C(=O)C=C(N2CCC[C@@H](N)C2)N(Cc3ccccc3C#N)C1=O
OpenEye OEToolkits 1.5.0CN1C(=O)C=C(N(C1=O)Cc2ccccc2C#N)N3CCC[C@H](C3)N

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InChI

InChI 1.03InChI=1S/C18H21N5O2/c1-21-17(24)9-16(22-8-4-7-15(20)12-22)23(18(21)25)11-14-6-3-2-5-13(14)10-19/h2-3,5-6,9,15H,4,7-8,11-12,20H2,1H3/t15-/m1/s1

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InChIKey

InChI 1.03ZSBOMTDTBDDKMP-OAHLLOKOSA-N

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SYSTEMATIC NAME

ACDLabs 10.042-({6-[(3R)-3-aminopiperidin-1-yl]-3-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl}methyl)benzonitrile
OpenEye OEToolkits 1.5.02-[[6-[(3R)-3-aminopiperidin-1-yl]-3-methyl-2,4-dioxo-pyrimidin-1-yl]methyl]benzonitrile

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PDB entries

Showing all 1 items

PDB-3g0b:
Crystal structure of dipeptidyl peptidase IV in complex with TAK-322

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