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UNZ : Summary
Code ![](/pdbe/static/images/help.png)
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UNZ
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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~{S})-4-[6-(2-fluoranyl-4-methoxy-phenyl)-3-oxidanylidene-1~{H}-isoindol-2-yl]-2-methyl-2-methylsulfonyl-~{N}-oxidanyl-butanamide
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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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C21 H23 F N2 O6 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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450.481 Da
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SMILES ![](/pdbe/static/images/help.png)
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Type | Program | Version | Descriptor |
SMILES
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CACTVS |
3.385 |
COc1ccc(c(F)c1)c2ccc3C(=O)N(CC[C](C)(C(=O)NO)[S](C)(=O)=O)Cc3c2 |
SMILES
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OpenEye OEToolkits |
2.0.6 |
CC(CCN1Cc2cc(ccc2C1=O)c3ccc(cc3F)OC)(C(=O)NO)S(=O)(=O)C |
Canonical SMILES
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CACTVS |
3.385 |
COc1ccc(c(F)c1)c2ccc3C(=O)N(CC[C@@](C)(C(=O)NO)[S](C)(=O)=O)Cc3c2 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.6 |
C[C@](CCN1Cc2cc(ccc2C1=O)c3ccc(cc3F)OC)(C(=O)NO)S(=O)(=O)C |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C21H23FN2O6S/c1-21(20(26)23-27,31(3,28)29)8-9-24-12-14-10-13(4-6-17(14)19(24)25)16-7-5-15(30-2)11-18(16)22/h4-7,10-11,27H,8-9,12H2,1-3H3,(H,23,26)/t21-/m0/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | BYDRVBMZUCDIRW-NRFANRHFSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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54 (31 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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2018-11-12
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Last modified at ![](/pdbe/static/images/help.png)
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2019-12-13
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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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