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EQY : Summary
Code ![](/pdbe/static/images/help.png)
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EQY
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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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methyl 7-(3,5-difluorophenyl)-5-(pyridin-3-yl)[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
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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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C18 H11 F2 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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367.309 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 |
c2nc1nc(c(c(n1n2)c3cc(cc(c3)F)F)C(OC)=O)c4cccnc4 |
SMILES
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CACTVS |
3.385 |
COC(=O)c1c(nc2ncnn2c1c3cc(F)cc(F)c3)c4cccnc4 |
SMILES
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OpenEye OEToolkits |
2.0.6 |
COC(=O)c1c(nc2ncnn2c1c3cc(cc(c3)F)F)c4cccnc4 |
Canonical SMILES
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CACTVS |
3.385 |
COC(=O)c1c(nc2ncnn2c1c3cc(F)cc(F)c3)c4cccnc4 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.6 |
COC(=O)c1c(nc2ncnn2c1c3cc(cc(c3)F)F)c4cccnc4 |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C18H11F2N5O2/c1-27-17(26)14-15(10-3-2-4-21-8-10)24-18-22-9-23-25(18)16(14)11-5-12(19)7-13(20)6-11/h2-9H,1H3 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | JAAYKECCYHKXSC-UHFFFAOYSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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38 (27 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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2018-01-29
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Last modified at ![](/pdbe/static/images/help.png)
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2018-05-25
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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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