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N6B : Summary
Code ![](/pdbe/static/images/help.png)
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N6B
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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-fluoranyl-~{N}-[[(2~{S},3~{R},4~{R},5~{R},6~{R})-6-(hydroxymethyl)-3,5-bis(oxidanyl)-4-[4-[3,4,5-tris(fluoranyl)phenyl]-1,2,3-triazol-1-yl]oxan-2-yl]methyl]naphthalene-1-carboxamide
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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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C26 H22 F4 N4 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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546.47 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 |
OC[CH]1O[CH](CNC(=O)c2ccc(F)c3ccccc23)[CH](O)[CH]([CH]1O)n4cc(nn4)c5cc(F)c(F)c(F)c5 |
SMILES
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OpenEye OEToolkits |
2.0.7 |
c1ccc2c(c1)c(ccc2F)C(=O)NCC3C(C(C(C(O3)CO)O)n4cc(nn4)c5cc(c(c(c5)F)F)F)O |
Canonical SMILES
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CACTVS |
3.385 |
OC[C@H]1O[C@@H](CNC(=O)c2ccc(F)c3ccccc23)[C@H](O)[C@H]([C@H]1O)n4cc(nn4)c5cc(F)c(F)c(F)c5 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
c1ccc2c(c1)c(ccc2F)C(=O)NC[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)n4cc(nn4)c5cc(c(c(c5)F)F)F)O |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C26H22F4N4O5/c27-16-6-5-15(13-3-1-2-4-14(13)16)26(38)31-9-20-24(36)23(25(37)21(11-35)39-20)34-10-19(32-33-34)12-7-17(28)22(30)18(29)8-12/h1-8,10,20-21,23-25,35-37H,9,11H2,(H,31,38)/t20-,21+,23+,24-,25-/m0/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | UVZZHSXMYYDTDY-LKWPAVRVSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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61 (39 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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2019-11-13
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Last modified at ![](/pdbe/static/images/help.png)
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2020-11-13
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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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