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V8H : Summary
Code
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V8H
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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-(3-aminocarbonyl-4~{H}-pyridin-1-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{S},4~{R},5~{R})-3,4,5-tris(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate
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Systematic names
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Formula
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C16 H26 N2 O15 P2
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Formal charge
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0
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Molecular weight
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548.33 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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CACTVS |
3.385 |
NC(=O)C1=CN(C=CC1)[CH]2O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]3O[CH](O)[CH](O)[CH]3O)[CH](O)[CH]2O |
SMILES
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OpenEye OEToolkits |
2.0.7 |
C1C=CN(C=C1C(=O)N)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OCC3C(C(C(O3)O)O)O)O)O |
Canonical SMILES
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CACTVS |
3.385 |
NC(=O)C1=CN(C=CC1)[C@@H]2O[C@H](CO[P](O)(=O)O[P](O)(=O)OC[C@H]3O[C@@H](O)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
C1C=CN(C=C1C(=O)N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)O)O)O)O)O |
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IUPAC InChI | InChI=1S/C16H26N2O15P2/c17-14(23)7-2-1-3-18(4-7)15-12(21)10(19)8(31-15)5-29-34(25,26)33-35(27,28)30-6-9-11(20)13(22)16(24)32-9/h1,3-4,8-13,15-16,19-22,24H,2,5-6H2,(H2,17,23)(H,25,26)(H,27,28)/t8-,9-,10-,11-,12-,13-,15-,16-/m1/s1 |
IUPAC InChI key | CORMEBAPIXUNEL-UDOSWUQBSA-N |
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wwPDB Information |
Atom count
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61 (35 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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2021-04-28
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Last modified at
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2022-04-15
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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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