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AT9 : Summary
Code
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AT9
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One-letter code
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X
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Molecule name
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[[(2R,3R,4R,5R)-5-(2-azanyl-6-oxidanylidene-1H-purin-9-yl)-4-fluoranyl-4-methyl-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate
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Systematic names
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Formula
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C11 H17 F N5 O13 P3
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Formal charge
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0
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Molecular weight
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539.198 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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CACTVS |
3.385 |
C[C]1(F)[CH](O)[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O[CH]1n2cnc3C(=O)NC(=Nc23)N |
SMILES
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OpenEye OEToolkits |
2.0.7 |
CC1(C(C(OC1n2cnc3c2N=C(NC3=O)N)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)F |
Canonical SMILES
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CACTVS |
3.385 |
C[C@@]1(F)[C@H](O)[C@@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O[C@H]1n2cnc3C(=O)NC(=Nc23)N |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
C[C@]1([C@@H]([C@H](O[C@H]1n2cnc3c2N=C(NC3=O)N)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)F |
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IUPAC InChI | InChI=1S/C11H17FN5O13P3/c1-11(12)6(18)4(2-27-32(23,24)30-33(25,26)29-31(20,21)22)28-9(11)17-3-14-5-7(17)15-10(13)16-8(5)19/h3-4,6,9,18H,2H2,1H3,(H,23,24)(H,25,26)(H2,20,21,22)(H3,13,15,16,19)/t4-,6-,9-,11-/m1/s1 |
IUPAC InChI key | GFEXCNGIPRYQFE-GITKWUPZSA-N |
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wwPDB Information |
Atom count
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50 (33 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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2021-03-16
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Last modified at
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2022-02-11
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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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