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5CD : Summary
Code
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5CD
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One-letter code
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X
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Molecule name
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5'-CHLORO-5'-DEOXYADENOSINE
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Systematic names
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Formula
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C10 H12 Cl N5 O3
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Formal charge
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0
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Molecular weight
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285.687 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
10.04 |
ClCC3OC(n2cnc1c(ncnc12)N)C(O)C3O |
SMILES
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CACTVS |
3.341 |
Nc1ncnc2n(cnc12)[CH]3O[CH](CCl)[CH](O)[CH]3O |
SMILES
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OpenEye OEToolkits |
1.5.0 |
c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CCl)O)O)N |
Canonical SMILES
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CACTVS |
3.341 |
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CCl)[C@@H](O)[C@H]3O |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CCl)O)O)N |
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IUPAC InChI | InChI=1S/C10H12ClN5O3/c11-1-4-6(17)7(18)10(19-4)16-3-15-5-8(12)13-2-14-9(5)16/h2-4,6-7,10,17-18H,1H2,(H2,12,13,14)/t4-,6-,7-,10-/m1/s1 |
IUPAC InChI key | IYSNPOMTKFZDHZ-KQYNXXCUSA-N |
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wwPDB Information |
Atom count
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31 (19 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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2005-09-30
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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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