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U30 : Summary
Code ![](/pdbe/static/images/help.png)
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U30
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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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3-[2-azanyl-6-[1-[[6-(2-oxidanylpropan-2-yl)pyridin-2-yl]methyl]-1,2,3-triazol-4-yl]pyrimidin-4-yl]-2-methyl-benzenecarbonitrile
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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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C23 H22 N8 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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426.474 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 |
Cc1c(cccc1c2cc(nc(N)n2)c3cn(Cc4cccc(n4)C(C)(C)O)nn3)C#N |
SMILES
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OpenEye OEToolkits |
2.0.7 |
Cc1c(cccc1c2cc(nc(n2)N)c3cn(nn3)Cc4cccc(n4)C(C)(C)O)C#N |
Canonical SMILES
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CACTVS |
3.385 |
Cc1c(cccc1c2cc(nc(N)n2)c3cn(Cc4cccc(n4)C(C)(C)O)nn3)C#N |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
Cc1c(cccc1c2cc(nc(n2)N)c3cn(nn3)Cc4cccc(n4)C(C)(C)O)C#N |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C23H22N8O/c1-14-15(11-24)6-4-8-17(14)18-10-19(28-22(25)27-18)20-13-31(30-29-20)12-16-7-5-9-21(26-16)23(2,3)32/h4-10,13,32H,12H2,1-3H3,(H2,25,27,28) |
IUPAC InChI key ![](/pdbe/static/images/help.png) | BUXIAWLTBSXYSW-UHFFFAOYSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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54 (32 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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2023-01-23
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Last modified at ![](/pdbe/static/images/help.png)
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2023-05-26
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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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