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JE1 : Summary
Code ![](/pdbe/static/images/help.png)
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JE1
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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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2-[4-(aminomethyl)-4-methylpiperidin-1-yl]-5-{[2-(trifluoromethyl)pyridin-3-yl]sulfanyl}pyrimidin-4(3H)-one
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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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C17 H20 F3 N5 O 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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399.434 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(C(Sc1c(C(F)(F)F)nccc1)=CN=C(N2)N3CCC(CN)(C)CC3)=O |
SMILES
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CACTVS |
3.385 |
CC1(CN)CCN(CC1)C2=NC=C(Sc3cccnc3C(F)(F)F)C(=O)N2 |
SMILES
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OpenEye OEToolkits |
2.0.6 |
CC1(CCN(CC1)C2=NC=C(C(=O)N2)Sc3cccnc3C(F)(F)F)CN |
Canonical SMILES
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CACTVS |
3.385 |
CC1(CN)CCN(CC1)C2=NC=C(Sc3cccnc3C(F)(F)F)C(=O)N2 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.6 |
CC1(CCN(CC1)C2=NC=C(C(=O)N2)Sc3cccnc3C(F)(F)F)CN |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C17H20F3N5OS/c1-16(10-21)4-7-25(8-5-16)15-23-9-12(14(26)24-15)27-11-3-2-6-22-13(11)17(18,19)20/h2-3,6,9H,4-5,7-8,10,21H2,1H3,(H,23,24,26) |
IUPAC InChI key ![](/pdbe/static/images/help.png) | OWJVXNYVTUXGIY-UHFFFAOYSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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47 (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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2018-09-05
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Last modified at ![](/pdbe/static/images/help.png)
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2019-02-08
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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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