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U3A : Summary
Code ![](/pdbe/static/images/help.png)
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U3A
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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-hydroxy-N-[2-(2-methoxypyridin-4-yl)ethyl]-6-oxo-2-[2-(trifluoromethyl)phenyl]-3,6-dihydropyrimidine-4-carboxamide
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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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C20 H17 F3 N4 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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434.369 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 |
C=2(NC(c1ccccc1C(F)(F)F)=NC(C=2O)=O)C(NCCc3ccnc(c3)OC)=O |
SMILES
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CACTVS |
3.385 |
COc1cc(CCNC(=O)C2=C(O)C(=O)N=C(N2)c3ccccc3C(F)(F)F)ccn1 |
SMILES
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OpenEye OEToolkits |
2.0.7 |
COc1cc(ccn1)CCNC(=O)C2=C(C(=O)N=C(N2)c3ccccc3C(F)(F)F)O |
Canonical SMILES
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CACTVS |
3.385 |
COc1cc(CCNC(=O)C2=C(O)C(=O)N=C(N2)c3ccccc3C(F)(F)F)ccn1 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
COc1cc(ccn1)CCNC(=O)C2=C(C(=O)N=C(N2)c3ccccc3C(F)(F)F)O |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C20H17F3N4O4/c1-31-14-10-11(6-8-24-14)7-9-25-18(29)15-16(28)19(30)27-17(26-15)12-4-2-3-5-13(12)20(21,22)23/h2-6,8,10,28H,7,9H2,1H3,(H,25,29)(H,26,27,30) |
IUPAC InChI key ![](/pdbe/static/images/help.png) | AUIOMZXCKKSZAA-UHFFFAOYSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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48 (31 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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2020-04-10
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Last modified at ![](/pdbe/static/images/help.png)
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2021-04-09
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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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