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B67 : Summary
Code ![](/pdbe/static/images/help.png)
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B67
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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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(2S)-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]-3-(pentafluorophenoxy)propanamide
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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 H10 F8 N2 O5
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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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474.259 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-][N+](=O)c1ccc(cc1C(F)(F)F)NC(=O)C(O)(COc2c(F)c(F)c(F)c(F)c2F)C |
SMILES
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CACTVS |
3.341 |
C[C](O)(COc1c(F)c(F)c(F)c(F)c1F)C(=O)Nc2ccc(c(c2)C(F)(F)F)[N+]([O-])=O |
SMILES
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OpenEye OEToolkits |
1.5.0 |
CC(COc1c(c(c(c(c1F)F)F)F)F)(C(=O)Nc2ccc(c(c2)C(F)(F)F)[N+](=O)[O-])O |
Canonical SMILES
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CACTVS |
3.341 |
C[C@](O)(COc1c(F)c(F)c(F)c(F)c1F)C(=O)Nc2ccc(c(c2)C(F)(F)F)[N+]([O-])=O |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
C[C@](COc1c(c(c(c(c1F)F)F)F)F)(C(=O)Nc2ccc(c(c2)C(F)(F)F)[N+](=O)[O-])O |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C17H10F8N2O5/c1-16(29,5-32-14-12(21)10(19)9(18)11(20)13(14)22)15(28)26-6-2-3-8(27(30)31)7(4-6)17(23,24)25/h2-4,29H,5H2,1H3,(H,26,28)/t16-/m0/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | MMNRWNREMUMYQG-INIZCTEOSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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42 (32 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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2007-11-28
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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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