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- ChemComp-356: 8-[(3R)-3-Aminopiperidin-1-yl]-7-but-2-yn-1-yl-3-methyl-1-[(4-met... -

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Basic information

EntryDatabase: PDB chemical components / ID: 356
NameName: 8-[(3R)-3-Aminopiperidin-1-yl]-7-but-2-yn-1-yl-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]-3,7-dihydro-1H-purine-2,6-d
Synonyms: Linagliptin

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Chemical information

Composition
Formula: C25H28N8O2 / Number of atoms: 63 / Formula weight: 472.542 / Formal charge: 0
Others

2rgu

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 356 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2RGU
History
Create componentOct 10, 2007
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsMar 28, 2016
Modify synonymsJun 5, 2020
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 10.04O=C2N(c1nc(n(c1C(=O)N2Cc4nc3ccccc3c(n4)C)CC#CC)N5CCCC(N)C5)C
CACTVS 3.341CC#CCn1c(nc2N(C)C(=O)N(Cc3nc(C)c4ccccc4n3)C(=O)c12)N5CCC[CH](N)C5
OpenEye OEToolkits 1.5.0CC#CCn1c2c(nc1N3CCCC(C3)N)N(C(=O)N(C2=O)Cc4nc(c5ccccc5n4)C)C

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SMILES CANONICAL

CACTVS 3.341CC#CCn1c(nc2N(C)C(=O)N(Cc3nc(C)c4ccccc4n3)C(=O)c12)N5CCC[C@@H](N)C5
OpenEye OEToolkits 1.5.0CC#CCn1c2c(nc1N3CCC[C@H](C3)N)N(C(=O)N(C2=O)Cc4nc(c5ccccc5n4)C)C

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InChI

InChI 1.03InChI=1S/C25H28N8O2/c1-4-5-13-32-21-22(29-24(32)31-12-8-9-17(26)14-31)30(3)25(35)33(23(21)34)15-20-27-16(2)18-10-6-7-11-19(18)28-20/h6-7,10-11,17H,8-9,12-15,26H2,1-3H3/t17-/m1/s1

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InChIKey

InChI 1.03LTXREWYXXSTFRX-QGZVFWFLSA-N

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SYSTEMATIC NAME

ACDLabs 10.048-[(3R)-3-aminopiperidin-1-yl]-7-but-2-yn-1-yl-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]-3,7-dihydro-1H-purine-2,6-dione
OpenEye OEToolkits 1.5.08-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]purine-2,6-dione

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PDB entries

Showing all 3 items

PDB-2rgu:
Crystal structure of complex of human DPP4 and inhibitor

PDB-6y0f:
Structure of human FAPalpha in complex with linagliptin

PDB-8xtd:
SARS-CoV-2 papain-like-protease (PLpro) in complex with inhibitor Linagliptin

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