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YDZ : Summary
Code 
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YDZ
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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~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-sulfanyl-phosphoryl] [(2~{R},3~{R},4~{R},5~{R})-5-(2-azanyl-7-methyl-6-oxidanyl-purin-7-ium-9-yl)-4-methoxy-3-oxidanyl-oxolan-2-yl]methyl hydrogen phosphate
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Systematic names
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Formula
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C22 H32 N10 O16 P3 S
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Formal charge
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1
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Molecular weight
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817.533 Da
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SMILES
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| Type | Program | Version | Descriptor |
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SMILES
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CACTVS |
3.385 |
CO[CH]1[CH](O)[CH](CO[P](O)(=O)O[P](S)(=O)O[P](O)(=O)OC[CH]2O[CH]([CH](O)[CH]2O)n3cnc4c(N)ncnc34)O[CH]1n5c[n+](C)c6c(O)nc(N)nc56 |
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SMILES
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OpenEye OEToolkits |
2.0.6 |
C[n+]1cn(c2c1c(nc(n2)N)O)C3C(C(C(O3)COP(=O)(O)OP(=O)(OP(=O)(O)OCC4C(C(C(O4)n5cnc6c5ncnc6N)O)O)S)O)OC |
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Canonical SMILES
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CACTVS |
3.385 |
CO[C@@H]1[C@H](O)[C@@H](CO[P](O)(=O)O[P@](S)(=O)O[P](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4c(N)ncnc34)O[C@H]1n5c[n+](C)c6c(O)nc(N)nc56 |
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Canonical SMILES
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OpenEye OEToolkits |
2.0.6 |
C[n+]1cn(c2c1c(nc(n2)N)O)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O[P@](=O)(OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc6c5ncnc6N)O)O)S)O)OC |
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IUPAC InChI | InChI=1S/C22H31N10O16P3S/c1-30-7-32(18-11(30)19(36)29-22(24)28-18)21-15(42-2)13(34)9(46-21)4-44-50(39,40)48-51(41,52)47-49(37,38)43-3-8-12(33)14(35)20(45-8)31-6-27-10-16(23)25-5-26-17(10)31/h5-9,12-15,20-21,33-35H,3-4H2,1-2H3,(H7-,23,24,25,26,28,29,36,37,38,39,40,41,52)/p+1/t8-,9-,12-,13-,14-,15-,20-,21-,51+/m1/s1 |
IUPAC InChI key | LVAVASOWNAXXPY-KVLYALRXSA-O |
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wwPDB Information |
Atom count
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84 (52 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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2016-11-11
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Last modified at
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2017-12-15
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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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Protein Data Bank 
