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T22 : Summary
Code ![](/pdbe/static/images/help.png)
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T22
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One-letter code ![](/pdbe/static/images/help.png)
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X
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Molecule name ![](/pdbe/static/images/help.png)
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2-({6-[(3R)-3-aminopiperidin-1-yl]-3-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl}methyl)benzonitrile
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Synonyms ![](/pdbe/static/images/help.png)
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Alogliptin
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Systematic names ![](/pdbe/static/images/help.png)
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Formula ![](/pdbe/static/images/help.png)
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C18 H21 N5 O2
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Formal charge ![](/pdbe/static/images/help.png)
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0
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Molecular weight ![](/pdbe/static/images/help.png)
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339.392 Da
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SMILES ![](/pdbe/static/images/help.png)
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
10.04 |
N#Cc1ccccc1CN2C(=O)N(C(=O)C=C2N3CCCC(N)C3)C |
SMILES
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CACTVS |
3.341 |
CN1C(=O)C=C(N2CCC[CH](N)C2)N(Cc3ccccc3C#N)C1=O |
SMILES
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OpenEye OEToolkits |
1.5.0 |
CN1C(=O)C=C(N(C1=O)Cc2ccccc2C#N)N3CCCC(C3)N |
Canonical SMILES
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CACTVS |
3.341 |
CN1C(=O)C=C(N2CCC[C@@H](N)C2)N(Cc3ccccc3C#N)C1=O |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
CN1C(=O)C=C(N(C1=O)Cc2ccccc2C#N)N3CCC[C@H](C3)N |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=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 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | ZSBOMTDTBDDKMP-OAHLLOKOSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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46 (25 without Hydrogen)
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Polymer type ![](/pdbe/static/images/help.png)
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Bound ligand
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Type description ![](/pdbe/static/images/help.png)
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NON-POLYMER
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Type code ![](/pdbe/static/images/help.png)
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HETAIN
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Is modified ![](/pdbe/static/images/help.png)
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No
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Standard parent ![](/pdbe/static/images/help.png)
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Not Assigned
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Defined at ![](/pdbe/static/images/help.png)
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2009-02-03
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Last modified at ![](/pdbe/static/images/help.png)
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2021-03-01
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Status ![](/pdbe/static/images/help.png)
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Released
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Obsoleted ![](/pdbe/static/images/help.png)
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Not Assigned
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