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UO4 : Summary
Code ![](/pdbe/static/images/help.png)
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UO4
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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-(cyclopropylmethyl)-7-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenoxy}-8-methylnaphthalene-2-carbonitrile
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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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C28 H25 N3 O4
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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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467.516 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 |
c1c(c(ccc1)Oc3c(C)c2cc(C#N)ccc2c(c3)CC4CC4)OCCN5C=CC(NC5=O)=O |
SMILES
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CACTVS |
3.385 |
Cc1c(Oc2ccccc2OCCN3C=CC(=O)NC3=O)cc(CC4CC4)c5ccc(cc15)C#N |
SMILES
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OpenEye OEToolkits |
2.0.7 |
Cc1c2cc(ccc2c(cc1Oc3ccccc3OCCN4C=CC(=O)NC4=O)CC5CC5)C#N |
Canonical SMILES
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CACTVS |
3.385 |
Cc1c(Oc2ccccc2OCCN3C=CC(=O)NC3=O)cc(CC4CC4)c5ccc(cc15)C#N |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
Cc1c2cc(ccc2c(cc1Oc3ccccc3OCCN4C=CC(=O)NC4=O)CC5CC5)C#N |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C28H25N3O4/c1-18-23-15-20(17-29)8-9-22(23)21(14-19-6-7-19)16-26(18)35-25-5-3-2-4-24(25)34-13-12-31-11-10-27(32)30-28(31)33/h2-5,8-11,15-16,19H,6-7,12-14H2,1H3,(H,30,32,33) |
IUPAC InChI key ![](/pdbe/static/images/help.png) | VAFJQCGXOLTBQY-UHFFFAOYSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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60 (35 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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2020-05-25
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Last modified at ![](/pdbe/static/images/help.png)
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2020-07-17
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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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