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FKJ : Summary
Code ![](/pdbe/static/images/help.png)
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FKJ
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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-(hydroxymethyl)-1-{(1S)-1-[4-(trifluoromethyl)phenyl]ethyl}-1H-pyrazolo[3,4-d]pyrimidine-4,6(5H,7H)-dione
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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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C15 H13 F3 N4 O3
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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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354.284 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 |
c2(nn(C(c1ccc(C(F)(F)F)cc1)C)c3c2C(=O)NC(N3)=O)CO |
SMILES
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CACTVS |
3.385 |
C[CH](n1nc(CO)c2C(=O)NC(=O)Nc12)c3ccc(cc3)C(F)(F)F |
SMILES
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OpenEye OEToolkits |
2.0.6 |
CC(c1ccc(cc1)C(F)(F)F)n2c3c(c(n2)CO)C(=O)NC(=O)N3 |
Canonical SMILES
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CACTVS |
3.385 |
C[C@H](n1nc(CO)c2C(=O)NC(=O)Nc12)c3ccc(cc3)C(F)(F)F |
Canonical SMILES
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OpenEye OEToolkits |
2.0.6 |
C[C@@H](c1ccc(cc1)C(F)(F)F)n2c3c(c(n2)CO)C(=O)NC(=O)N3 |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C15H13F3N4O3/c1-7(8-2-4-9(5-3-8)15(16,17)18)22-12-11(10(6-23)21-22)13(24)20-14(25)19-12/h2-5,7,23H,6H2,1H3,(H2,19,20,24,25)/t7-/m0/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | JEDQNPRRXOGFJA-ZETCQYMHSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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38 (25 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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2018-04-06
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Last modified at ![](/pdbe/static/images/help.png)
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2018-09-14
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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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