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6YZ : Summary
Code
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6YZ
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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-[[oxidanyl-[oxidanyl(phosphonooxy)phosphoryl]oxy-phosphoryl]methyl]phosphinic acid
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Systematic names
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Formula
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C11 H20 N5 O18 P5
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Formal charge
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0
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Molecular weight
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665.168 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](CO[P](O)(=O)O[P](O)(=O)C[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O |
SMILES
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OpenEye OEToolkits |
2.0.6 |
c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(CP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)O)N |
Canonical SMILES
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CACTVS |
3.385 |
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)C[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O |
Canonical SMILES
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OpenEye OEToolkits |
2.0.6 |
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(CP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)O)N |
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IUPAC InChI | InChI=1S/C11H20N5O18P5/c12-9-6-10(14-2-13-9)16(3-15-6)11-8(18)7(17)5(31-11)1-30-38(26,27)32-35(19,20)4-36(21,22)33-39(28,29)34-37(23,24)25/h2-3,5,7-8,11,17-18H,1,4H2,(H,19,20)(H,21,22)(H,26,27)(H,28,29)(H2,12,13,14)(H2,23,24,25)/t5-,7-,8-,11-/m1/s1 |
IUPAC InChI key | LJGIQVJCHMLGQW-IOSLPCCCSA-N |
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wwPDB Information |
Atom count
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59 (39 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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2016-07-27
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Last modified at
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2018-09-26
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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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