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JJS : Summary
Code
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JJS
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One-letter code
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X
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Molecule name
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5-[(6R)-5-ethanoyl-4-methyl-2-oxidanylidene-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidin-6-yl]pyridine-2-carbonitrile
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Systematic names
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Formula
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C20 H15 F3 N4 O2
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Formal charge
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0
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Molecular weight
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400.354 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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CACTVS |
3.385 |
CC(=O)C1=C(C)N(C(=O)N[CH]1c2ccc(nc2)C#N)c3cccc(c3)C(F)(F)F |
SMILES
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OpenEye OEToolkits |
1.7.6 |
CC1=C(C(NC(=O)N1c2cccc(c2)C(F)(F)F)c3ccc(nc3)C#N)C(=O)C |
Canonical SMILES
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CACTVS |
3.385 |
CC(=O)C1=C(C)N(C(=O)N[C@@H]1c2ccc(nc2)C#N)c3cccc(c3)C(F)(F)F |
Canonical SMILES
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OpenEye OEToolkits |
1.7.6 |
CC1=C([C@H](NC(=O)N1c2cccc(c2)C(F)(F)F)c3ccc(nc3)C#N)C(=O)C |
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IUPAC InChI | InChI=1S/C20H15F3N4O2/c1-11-17(12(2)28)18(13-6-7-15(9-24)25-10-13)26-19(29)27(11)16-5-3-4-14(8-16)20(21,22)23/h3-8,10,18H,1-2H3,(H,26,29)/t18-/m1/s1 |
IUPAC InChI key | PGIVGIFOWOVINL-GOSISDBHSA-N |
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wwPDB Information |
Atom count
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44 (29 without Hydrogen)
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Polymer type
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Bound ligand
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Type description
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non-polymer
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Type code
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HETAIN
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Is modified
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No
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Standard parent
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Not Assigned
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Defined at
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2015-04-17
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Last modified at
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2015-08-14
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Status
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Released
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Obsoleted
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Not Assigned
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