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- ChemComp-AHU: 1',5'-ANHYDRO-2',3'-DIDEOXY-2'-(5-IODOURACIL-1-YL)-D-ABABINO-HEXITOL -

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Basic information

EntryDatabase: PDB chemical components / ID: AHU
NameName: 1',5'-anhydro-2',3'-dideoxy-2'-(5-iodouracil-1-yl)-D-ababino-hexitol

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Chemical information

Composition
Formula: C10H13IN2O5 / Number of atoms: 31 / Formula weight: 368.125 / Formal charge: 0
Others

1ki6

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: AHU / Model coordinates PDB-ID: 1KI6
History
Create componentJul 8, 1999
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 10.04IC1=CN(C(=O)NC1=O)C2CC(O)C(OC2)CO
CACTVS 3.341OC[CH]1OC[CH](C[CH]1O)N2C=C(I)C(=O)NC2=O
OpenEye OEToolkits 1.5.0C1C(COC(C1O)CO)N2C=C(C(=O)NC2=O)I

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SMILES CANONICAL

CACTVS 3.341OC[C@H]1OC[C@H](C[C@@H]1O)N2C=C(I)C(=O)NC2=O
OpenEye OEToolkits 1.5.0C1[C@@H](CO[C@@H]([C@H]1O)CO)N2C=C(C(=O)NC2=O)I

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InChI

InChI 1.03InChI=1S/C10H13IN2O5/c11-6-2-13(10(17)12-9(6)16)5-1-7(15)8(3-14)18-4-5/h2,5,7-8,14-15H,1,3-4H2,(H,12,16,17)/t5-,7-,8+/m0/s1

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InChIKey

InChI 1.03PJDQVZSBWDEYOF-APQOSEDMSA-N

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SYSTEMATIC NAME

ACDLabs 10.041,5-anhydro-2,3-dideoxy-2-(5-iodo-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-D-arabino-hexitol
OpenEye OEToolkits 1.5.01-[(3S,5S,6R)-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]-5-iodo-pyrimidine-2,4-dione

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PDB entries

Showing all 1 items

PDB-1ki6:
CRYSTAL STRUCTURE OF THYMIDINE KINASE FROM HERPES SIMPLEX VIRUS TYPE I COMPLEXED WITH A 5-IODOURACIL ANHYDROHEXITOL NUCLEOSIDE

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