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TRH : Summary
Code 
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TRH
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One-letter code 
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X
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Molecule name 
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2'-DEOXY-THYMIDINE-BETA-L-RHAMNOSE
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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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ACDLabs |
10.04 |
O=P(OC1OC(C(O)C(O)C1O)C)(O)OP(=O)(O)OCC3OC(N2C=C(C(=O)NC2=O)C)CC3O |
SMILES
|
CACTVS |
3.341 |
C[CH]1O[CH](O[P](O)(=O)O[P](O)(=O)OC[CH]2O[CH](C[CH]2O)N3C=C(C)C(=O)NC3=O)[CH](O)[CH](O)[CH]1O |
SMILES
|
OpenEye OEToolkits |
1.5.0 |
CC1C(C(C(C(O1)OP(=O)(O)OP(=O)(O)OCC2C(CC(O2)N3C=C(C(=O)NC3=O)C)O)O)O)O |
Canonical SMILES
|
CACTVS |
3.341 |
C[C@@H]1O[C@H](O[P@@](O)(=O)O[P@](O)(=O)OC[C@H]2O[C@H](C[C@@H]2O)N3C=C(C)C(=O)NC3=O)[C@H](O)[C@H](O)[C@H]1O |
Canonical SMILES
|
OpenEye OEToolkits |
1.5.0 |
C[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)O[P@](=O)(O)O[P@@](=O)(O)OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)C)O)O)O)O |
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IUPAC InChI  | InChI=1S/C16H26N2O15P2/c1-6-4-18(16(24)17-14(6)23)10-3-8(19)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)12(21)11(20)7(2)30-15/h4,7-13,15,19-22H,3,5H2,1-2H3,(H,25,26)(H,27,28)(H,17,23,24)/t7-,8-,9+,10+,11-,12+,13+,15+/m0/s1 |
IUPAC InChI key  | ZOSQFDVXNQFKBY-CGAXJHMRSA-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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2000-11-28
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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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