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A26 : Summary
Code
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A26
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One-letter code
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X
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Molecule name
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(2Z)-2-cyano-3-hydroxy-N-[4-(trifluoromethyl)phenyl]but-2-enamide
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Synonyms
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ANTIPROLIFERATIVE AGENT A771726
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Systematic names
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Formula
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C12 H9 F3 N2 O2
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Formal charge
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0
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Molecular weight
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270.207 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
O=C(Nc1ccc(cc1)C(F)(F)F)C(/C#N)=C(\O)C |
SMILES
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CACTVS |
3.370 |
CC(O)=C(C#N)C(=O)Nc1ccc(cc1)C(F)(F)F |
SMILES
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OpenEye OEToolkits |
1.7.6 |
CC(=C(C#N)C(=O)Nc1ccc(cc1)C(F)(F)F)O |
Canonical SMILES
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CACTVS |
3.370 |
CC(/O)=C(C#N)/C(=O)Nc1ccc(cc1)C(F)(F)F |
Canonical SMILES
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OpenEye OEToolkits |
1.7.6 |
C/C(=C(\C#N)/C(=O)Nc1ccc(cc1)C(F)(F)F)/O |
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IUPAC InChI | InChI=1S/C12H9F3N2O2/c1-7(18)10(6-16)11(19)17-9-4-2-8(3-5-9)12(13,14)15/h2-5,18H,1H3,(H,17,19)/b10-7- |
IUPAC InChI key | UTNUDOFZCWSZMS-YFHOEESVSA-N |
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wwPDB Information |
Atom count
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28 (19 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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1999-10-01
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Last modified at
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2021-03-01
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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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