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KW6 : Summary
Code ![](/pdbe/static/images/help.png)
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KW6
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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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(2R,3R,4S,5R)-2-[4-azanyl-5-(2-quinolin-3-ylethynyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol
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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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C22 H19 N5 O4
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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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417.417 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 |
Nc1ncnc2n(cc(C#Cc3cnc4ccccc4c3)c12)[CH]5O[CH](CO)[CH](O)[CH]5O |
SMILES
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OpenEye OEToolkits |
2.0.7 |
c1ccc2c(c1)cc(cn2)C#Cc3cn(c4c3c(ncn4)N)C5C(C(C(O5)CO)O)O |
Canonical SMILES
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CACTVS |
3.385 |
Nc1ncnc2n(cc(C#Cc3cnc4ccccc4c3)c12)[C@@H]5O[C@H](CO)[C@@H](O)[C@H]5O |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
c1ccc2c(c1)cc(cn2)C#Cc3cn(c4c3c(ncn4)N)[C@H]5[C@@H]([C@@H]([C@H](O5)CO)O)O |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C22H19N5O4/c23-20-17-14(6-5-12-7-13-3-1-2-4-15(13)24-8-12)9-27(21(17)26-11-25-20)22-19(30)18(29)16(10-28)31-22/h1-4,7-9,11,16,18-19,22,28-30H,10H2,(H2,23,25,26)/t16-,18-,19-,22-/m1/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | ILUKGDRLISPDRN-WGQQHEPDSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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50 (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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Yes
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Standard parent ![](/pdbe/static/images/help.png)
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ADN
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Defined at ![](/pdbe/static/images/help.png)
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2022-06-07
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Last modified at ![](/pdbe/static/images/help.png)
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2023-06-09
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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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