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L87 : Summary
Code ![](/pdbe/static/images/help.png)
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L87
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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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8-butyl-1-methyl-7-(2-methylphenyl)-1H-imidazo[2,1-f]purine-2,4(3H,8H)-dione
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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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C19 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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351.402 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 |
12.01 |
O=C2c1n4c(nc1N(C(=O)N2)C)n(c(c3ccccc3C)c4)CCCC |
SMILES
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CACTVS |
3.370 |
CCCCn1c(cn2c1nc3N(C)C(=O)NC(=O)c23)c4ccccc4C |
SMILES
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OpenEye OEToolkits |
1.7.6 |
CCCCn1c(cn2c1nc3c2C(=O)NC(=O)N3C)c4ccccc4C |
Canonical SMILES
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CACTVS |
3.370 |
CCCCn1c(cn2c1nc3N(C)C(=O)NC(=O)c23)c4ccccc4C |
Canonical SMILES
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OpenEye OEToolkits |
1.7.6 |
CCCCn1c(cn2c1nc3c2C(=O)NC(=O)N3C)c4ccccc4C |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C19H21N5O2/c1-4-5-10-23-14(13-9-7-6-8-12(13)2)11-24-15-16(20-18(23)24)22(3)19(26)21-17(15)25/h6-9,11H,4-5,10H2,1-3H3,(H,21,25,26) |
IUPAC InChI key ![](/pdbe/static/images/help.png) | KCEWOOVCWCPFCY-UHFFFAOYSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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47 (26 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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2012-08-24
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Last modified at ![](/pdbe/static/images/help.png)
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2013-01-18
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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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