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356 : Summary
Code 
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356
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One-letter code 
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X
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Molecule name 
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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
ione
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Synonyms 
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Linagliptin
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Systematic names 
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Formula 
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C25 H28 N8 O2
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Formal charge 
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0
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Molecular weight 
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472.542 Da
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SMILES 
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
10.04 |
O=C2N(c1nc(n(c1C(=O)N2Cc4nc3ccccc3c(n4)C)CC#CC)N5CCCC(N)C5)C |
SMILES
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CACTVS |
3.341 |
CC#CCn1c(nc2N(C)C(=O)N(Cc3nc(C)c4ccccc4n3)C(=O)c12)N5CCC[CH](N)C5 |
SMILES
|
OpenEye OEToolkits |
1.5.0 |
CC#CCn1c2c(nc1N3CCCC(C3)N)N(C(=O)N(C2=O)Cc4nc(c5ccccc5n4)C)C |
Canonical SMILES
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CACTVS |
3.341 |
CC#CCn1c(nc2N(C)C(=O)N(Cc3nc(C)c4ccccc4n3)C(=O)c12)N5CCC[C@@H](N)C5 |
Canonical SMILES
|
OpenEye OEToolkits |
1.5.0 |
CC#CCn1c2c(nc1N3CCC[C@H](C3)N)N(C(=O)N(C2=O)Cc4nc(c5ccccc5n4)C)C |
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IUPAC InChI  | InChI=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 |
IUPAC InChI key  | LTXREWYXXSTFRX-QGZVFWFLSA-N |
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wwPDB Information |
Atom count 
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63 (35 without Hydrogen)
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Polymer type 
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Bound ligand
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Type description 
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NON-POLYMER
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Type code 
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HETAIN
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Is modified 
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No
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Standard parent 
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Not Assigned
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Defined at 
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2007-10-10
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Last modified at 
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2020-06-17
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Status 
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Released
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Obsoleted 
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Not Assigned
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