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FKN : Summary
Code ![](/pdbe/static/images/help.png)
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FKN
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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-chloro-5-(methylsulfonyl)phenyl]-6-(2,4-difluorophenoxy)-1H-pyrazolo[3,4-d]pyrimidine
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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 Cl F2 N4 O3 S
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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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436.82 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 |
10.04 |
O=S(=O)(c4cc(c2nnc1nc(ncc12)Oc3ccc(F)cc3F)c(Cl)cc4)C |
SMILES
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CACTVS |
3.341 |
C[S](=O)(=O)c1ccc(Cl)c(c1)c2n[nH]c3nc(Oc4ccc(F)cc4F)ncc23 |
SMILES
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OpenEye OEToolkits |
1.5.0 |
CS(=O)(=O)c1ccc(c(c1)c2c3cnc(nc3[nH]n2)Oc4ccc(cc4F)F)Cl |
Canonical SMILES
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CACTVS |
3.341 |
C[S](=O)(=O)c1ccc(Cl)c(c1)c2n[nH]c3nc(Oc4ccc(F)cc4F)ncc23 |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
CS(=O)(=O)c1ccc(c(c1)c2c3cnc(nc3[nH]n2)Oc4ccc(cc4F)F)Cl |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C18H11ClF2N4O3S/c1-29(26,27)10-3-4-13(19)11(7-10)16-12-8-22-18(23-17(12)25-24-16)28-15-5-2-9(20)6-14(15)21/h2-8H,1H3,(H,22,23,24,25) |
IUPAC InChI key ![](/pdbe/static/images/help.png) | UZKJZUHMKHFCAD-UHFFFAOYSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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40 (29 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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2008-12-18
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Last modified at ![](/pdbe/static/images/help.png)
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2011-06-04
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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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