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Q9K : Summary
Code
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Q9K
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One-letter code
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X
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Molecule name
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(2~{R},3~{R},4~{S},5~{R})-2-(6-aminopurin-9-yl)-5-[[3-[6-azanyl-9-[(2~{R},3~{R},4~{S},5~{R})-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]purin-8-yl]prop-2-ynyl-(3-azanylpropyl)amino]methyl]oxolane-3,4-diol
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Systematic names
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Formula
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C26 H34 N12 O7
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Formal charge
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0
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Molecular weight
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626.624 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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CACTVS |
3.385 |
NCCCN(CC#Cc1nc2c(N)ncnc2n1[CH]3O[CH](CO)[CH](O)[CH]3O)C[CH]4O[CH]([CH](O)[CH]4O)n5cnc6c(N)ncnc56 |
SMILES
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OpenEye OEToolkits |
2.0.7 |
c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CN(CCCN)CC#Cc4nc5c(ncnc5n4C6C(C(C(O6)CO)O)O)N)O)O)N |
Canonical SMILES
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CACTVS |
3.385 |
NCCCN(CC#Cc1nc2c(N)ncnc2n1[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)C[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CN(CCCN)CC#Cc4nc5c(ncnc5n4[C@H]6[C@@H]([C@@H]([C@H](O6)CO)O)O)N)O)O)N |
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IUPAC InChI | InChI=1S/C26H34N12O7/c27-4-2-6-36(7-12-17(40)19(42)25(44-12)37-11-34-15-21(28)30-9-32-23(15)37)5-1-3-14-35-16-22(29)31-10-33-24(16)38(14)26-20(43)18(41)13(8-39)45-26/h9-13,17-20,25-26,39-43H,2,4-8,27H2,(H2,28,30,32)(H2,29,31,33)/t12-,13-,17-,18-,19-,20-,25-,26-/m1/s1 |
IUPAC InChI key | WXECJKFATFMCJP-DQSURDJZSA-N |
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wwPDB Information |
Atom count
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79 (45 without Hydrogen)
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Polymer type
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Bound ligand
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Type description
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non-polymer
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Type code
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HETAIN
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Is modified
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No
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Standard parent
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Not Assigned
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Defined at
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2020-05-28
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Last modified at
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2021-05-21
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Status
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Released
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Obsoleted
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Not Assigned
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