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B66 : Summary
Code ![](/pdbe/static/images/help.png)
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B66
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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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4-{[(1R,2S)-1,2-dihydroxy-2-methyl-3-(4-nitrophenoxy)propyl]amino}-2-(trifluoromethyl)benzonitrile
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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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C18 H16 F3 N3 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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411.332 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 |
FC(F)(F)c1cc(ccc1C#N)NC(O)C(O)(COc2ccc(cc2)[N+]([O-])=O)C |
SMILES
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CACTVS |
3.341 |
C[C](O)(COc1ccc(cc1)[N+]([O-])=O)[CH](O)Nc2ccc(C#N)c(c2)C(F)(F)F |
SMILES
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OpenEye OEToolkits |
1.5.0 |
CC(COc1ccc(cc1)[N+](=O)[O-])(C(Nc2ccc(c(c2)C(F)(F)F)C#N)O)O |
Canonical SMILES
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CACTVS |
3.341 |
C[C@](O)(COc1ccc(cc1)[N+]([O-])=O)[C@@H](O)Nc2ccc(C#N)c(c2)C(F)(F)F |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
C[C@](COc1ccc(cc1)[N+](=O)[O-])(C(Nc2ccc(c(c2)C(F)(F)F)C#N)O)O |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C18H16F3N3O5/c1-17(26,10-29-14-6-4-13(5-7-14)24(27)28)16(25)23-12-3-2-11(9-22)15(8-12)18(19,20)21/h2-8,16,23,25-26H,10H2,1H3/t16-,17+/m1/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | INVUBEGZQHQAMY-SJORKVTESA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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45 (29 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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