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9ZD : Summary
Code
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9ZD
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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-~{N}-[(2~{R})-1-methoxy-1-oxidanylidene-propan-2-yl]phosphonamidic acid
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Systematic names
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Formula
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C14 H21 N6 O8 P
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Formal charge
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0
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Molecular weight
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432.326 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
OP(=O)(OCC1C(O)C(O)C(O1)n3c2ncnc(c2nc3)N)NC(C)C(=O)OC |
SMILES
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CACTVS |
3.385 |
COC(=O)[CH](C)N[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23 |
SMILES
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OpenEye OEToolkits |
2.0.6 |
CC(C(=O)OC)NP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)O |
Canonical SMILES
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CACTVS |
3.385 |
COC(=O)[C@@H](C)N[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.6 |
C[C@H](C(=O)OC)NP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O |
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IUPAC InChI | InChI=1S/C14H21N6O8P/c1-6(14(23)26-2)19-29(24,25)27-3-7-9(21)10(22)13(28-7)20-5-18-8-11(15)16-4-17-12(8)20/h4-7,9-10,13,21-22H,3H2,1-2H3,(H2,15,16,17)(H2,19,24,25)/t6-,7-,9-,10-,13-/m1/s1 |
IUPAC InChI key | KHSIAISBDZSYJB-KWGHVAAJSA-N |
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wwPDB Information |
Atom count
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50 (29 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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2017-06-28
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Last modified at
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2017-10-13
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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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