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VDT : Summary
Code ![](/pdbe/static/images/help.png)
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VDT
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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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5-(2-cyclopropylethynyl)-6-(2-methoxyphenyl)pyrimidine-2,4-diamine
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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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C16 H16 N4 O
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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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280.324 Da
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SMILES ![](/pdbe/static/images/help.png)
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Type | Program | Version | Descriptor |
SMILES
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CACTVS |
3.385 |
COc1ccccc1c2nc(N)nc(N)c2C#CC3CC3 |
SMILES
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OpenEye OEToolkits |
2.0.7 |
COc1ccccc1c2c(c(nc(n2)N)N)C#CC3CC3 |
Canonical SMILES
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CACTVS |
3.385 |
COc1ccccc1c2nc(N)nc(N)c2C#CC3CC3 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
COc1ccccc1c2c(c(nc(n2)N)N)C#CC3CC3 |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C16H16N4O/c1-21-13-5-3-2-4-11(13)14-12(9-8-10-6-7-10)15(17)20-16(18)19-14/h2-5,10H,6-7H2,1H3,(H4,17,18,19,20) |
IUPAC InChI key ![](/pdbe/static/images/help.png) | ZJTKSYLILOEUOG-UHFFFAOYSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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37 (21 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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2023-03-01
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Last modified at ![](/pdbe/static/images/help.png)
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2024-03-01
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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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