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5AD : Summary
Code
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5AD
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One-letter code
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X
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Molecule name
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5'-DEOXYADENOSINE
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Systematic names
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Formula
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C10 H13 N5 O3
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Formal charge
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0
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Molecular weight
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251.242 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
10.04 |
n2c1c(ncnc1n(c2)C3OC(C(O)C3O)C)N |
SMILES
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CACTVS |
3.341 |
C[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23 |
SMILES
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OpenEye OEToolkits |
1.5.0 |
CC1C(C(C(O1)n2cnc3c2ncnc3N)O)O |
Canonical SMILES
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CACTVS |
3.341 |
C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23 |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
C[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O |
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IUPAC InChI | InChI=1S/C10H13N5O3/c1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15/h2-4,6-7,10,16-17H,1H3,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1 |
IUPAC InChI key | XGYIMTFOTBMPFP-KQYNXXCUSA-N |
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wwPDB Information |
Atom count
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31 (18 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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1999-07-08
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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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