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QTN : Summary
Code ![](/pdbe/static/images/help.png)
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QTN
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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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(3~{R},3~{a}~{R},6~{R},6~{a}~{R})-6-[[6-chloranyl-5-[4-[4-[[dimethyl(oxidanyl)-$l^{4}-sulfanyl]amino]phenyl]phenyl]-3~{H}-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3~{a},5,6,6~{a}-hexahydrofuro[3,2-b]furan-3-ol
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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 H27 Cl N4 O5 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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543.034 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 |
C[S](C)(O)Nc1ccc(cc1)c2ccc(cc2)c3nc4[nH]c(O[CH]5CO[CH]6[CH](O)CO[CH]56)nc4cc3Cl |
SMILES
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OpenEye OEToolkits |
2.0.7 |
CS(C)(Nc1ccc(cc1)c2ccc(cc2)c3c(cc4c(n3)[nH]c(n4)OC5COC6C5OCC6O)Cl)O |
Canonical SMILES
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CACTVS |
3.385 |
C[S](C)(O)Nc1ccc(cc1)c2ccc(cc2)c3nc4[nH]c(O[C@@H]5CO[C@@H]6[C@H](O)CO[C@H]56)nc4cc3Cl |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
CS(C)(Nc1ccc(cc1)c2ccc(cc2)c3c(cc4c(n3)[nH]c(n4)O[C@@H]5CO[C@H]6[C@@H]5OC[C@H]6O)Cl)O |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C26H27ClN4O5S/c1-37(2,33)31-17-9-7-15(8-10-17)14-3-5-16(6-4-14)22-18(27)11-19-25(29-22)30-26(28-19)36-21-13-35-23-20(32)12-34-24(21)23/h3-11,20-21,23-24,31-33H,12-13H2,1-2H3,(H,28,29,30)/t20-,21-,23-,24-/m1/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | LFEPFIOGKSTJHX-LUGTWXOSSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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64 (37 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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2020-08-07
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Last modified at ![](/pdbe/static/images/help.png)
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2024-05-10
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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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