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5ID : Summary
Code
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5ID
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One-letter code
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X
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Molecule name
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(2R,3R,4S,5R)-2-(4-AMINO-5-IODO-7H-PYRROLO[2,3-D]PYRIMIDIN-7-YL)-5-(HYDROXYMETHYL)TETRAHYDROFURAN-3,4-DIOL
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Systematic names
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Formula
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C11 H13 I N4 O4
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Formal charge
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0
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Molecular weight
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392.15 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
10.04 |
Ic2c1c(ncnc1n(c2)C3OC(C(O)C3O)CO)N |
SMILES
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CACTVS |
3.341 |
Nc1ncnc2n(cc(I)c12)[CH]3O[CH](CO)[CH](O)[CH]3O |
SMILES
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OpenEye OEToolkits |
1.5.0 |
c1c(c2c(ncnc2n1C3C(C(C(O3)CO)O)O)N)I |
Canonical SMILES
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CACTVS |
3.341 |
Nc1ncnc2n(cc(I)c12)[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O |
Canonical SMILES
|
OpenEye OEToolkits |
1.5.0 |
c1c(c2c(ncnc2n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N)I |
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IUPAC InChI | InChI=1S/C11H13IN4O4/c12-4-1-16(10-6(4)9(13)14-3-15-10)11-8(19)7(18)5(2-17)20-11/h1,3,5,7-8,11,17-19H,2H2,(H2,13,14,15)/t5-,7-,8-,11-/m1/s1 |
IUPAC InChI key | WHSIXKUPQCKWBY-IOSLPCCCSA-N |
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wwPDB Information |
Atom count
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33 (20 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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2005-10-16
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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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