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K3K : Summary
Code
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K3K
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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-[8-[3-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy]prop-1-ynyl]-6-azanyl-purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
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Systematic names
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Formula
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C23 H26 N10 O8
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Formal charge
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0
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Molecular weight
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570.515 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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CACTVS |
3.385 |
Nc1ncnc2n(cnc12)[CH]3O[CH](COCC#Cc4nc5c(N)ncnc5n4[CH]6O[CH](CO)[CH](O)[CH]6O)[CH](O)[CH]3O |
SMILES
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OpenEye OEToolkits |
2.0.7 |
c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COCC#Cc4nc5c(ncnc5n4C6C(C(C(O6)CO)O)O)N)O)O)N |
Canonical SMILES
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CACTVS |
3.385 |
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](COCC#Cc4nc5c(N)ncnc5n4[C@@H]6O[C@H](CO)[C@@H](O)[C@H]6O)[C@@H](O)[C@H]3O |
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)COCC#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/C23H26N10O8/c24-18-12-20(28-6-26-18)32(8-30-12)22-16(37)15(36)10(41-22)5-39-3-1-2-11-31-13-19(25)27-7-29-21(13)33(11)23-17(38)14(35)9(4-34)40-23/h6-10,14-17,22-23,34-38H,3-5H2,(H2,24,26,28)(H2,25,27,29)/t9-,10-,14-,15-,16-,17-,22-,23-/m1/s1 |
IUPAC InChI key | DDNDMZZNOIOKKS-MKWZPUSRSA-N |
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wwPDB Information |
Atom count
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67 (41 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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2019-04-16
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Last modified at
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2020-02-14
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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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