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ET9 : Summary
Code
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ET9
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One-letter code
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X
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Molecule name
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[[(1R,3S,5S)-3-(2-azanyl-6-oxidanylidene-3H-purin-9-yl)-2-methylidene-5-oxidanyl-cyclopentyl]methoxy-oxidanyl-phosphory
l] phosphono hydrogen phosphate
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Synonyms
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Entecavir 5'-triphosphate
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Systematic names
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Formula
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C12 H18 N5 O12 P3
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Formal charge
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0
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Molecular weight
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517.219 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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CACTVS |
3.385 |
NC1=NC(=O)c2ncn([CH]3C[CH](O)[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)C3=C)c2N1 |
SMILES
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OpenEye OEToolkits |
2.0.6 |
C=C1C(CC(C1COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)n2cnc3c2NC(=NC3=O)N |
Canonical SMILES
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CACTVS |
3.385 |
NC1=NC(=O)c2ncn([C@H]3C[C@H](O)[C@@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)C3=C)c2N1 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.6 |
C=C1[C@H](C[C@@H]([C@H]1COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)n2cnc3c2NC(=NC3=O)N |
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IUPAC InChI | InChI=1S/C12H18N5O12P3/c1-5-6(3-27-31(23,24)29-32(25,26)28-30(20,21)22)8(18)2-7(5)17-4-14-9-10(17)15-12(13)16-11(9)19/h4,6-8,18H,1-3H2,(H,23,24)(H,25,26)(H2,20,21,22)(H3,13,15,16,19)/t6-,7-,8-/m0/s1 |
IUPAC InChI key | YMBBDUCQYPKKJK-FXQIFTODSA-N |
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wwPDB Information |
Atom count
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50 (32 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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2017-05-30
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Last modified at
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2020-06-17
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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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