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ZP4 : Summary
Code
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ZP4
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One-letter code
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X
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Molecule name
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[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl] [(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate
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Systematic names
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Formula
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C20 H28 N10 O19 P4
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Formal charge
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0
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Molecular weight
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836.387 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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CACTVS |
3.341 |
CC1=CN([CH]2C[CH](N=[N+]=[N-])[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O)[CH]3O)n4cnc5c(N)ncnc45)O2)C(=O)NC1=O |
SMILES
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OpenEye OEToolkits |
1.5.0 |
CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)O)O)N=[N+]=[N-] |
Canonical SMILES
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CACTVS |
3.341 |
CC1=CN([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO[P@](O)(=O)O[P@](O)(=O)O[P@](O)(=O)O[P@@](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)O2)C(=O)NC1=O |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO[P@@](=O)(O)O[P@@](=O)(O)O[P@@](=O)(O)O[P@](=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O)N=[N+]=[N-] |
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IUPAC InChI | InChI=1S/C20H28N10O19P4/c1-8-3-29(20(34)26-18(8)33)12-2-9(27-28-22)10(45-12)4-43-50(35,36)47-52(39,40)49-53(41,42)48-51(37,38)44-5-11-14(31)15(32)19(46-11)30-7-25-13-16(21)23-6-24-17(13)30/h3,6-7,9-12,14-15,19,31-32H,2,4-5H2,1H3,(H,35,36)(H,37,38)(H,39,40)(H,41,42)(H2,21,23,24)(H,26,33,34)/t9-,10+,11+,12+,14+,15+,19+/m0/s1 |
IUPAC InChI key | NHJROJSMKQZWCP-SLFMBYJQSA-N |
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wwPDB Information |
Atom count
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81 (53 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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2008-10-15
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Last modified at
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2011-06-04
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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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