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- ChemComp-AO9: 5'-deoxy-5'-[(imidazo[2,1-b][1,3]thiazol-5-ylcarbonyl)amino]cytidine -

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Basic information

EntryDatabase: PDB chemical components / ID: AO9
NameName: 5'-deoxy-5'-[(imidazo[2,1-b][1,3]thiazol-5-ylcarbonyl)amino]cytidine

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Chemical information

Composition
Formula: C15H16N6O5S / Number of atoms: 43 / Formula weight: 392.39 / Formal charge: 0
Others

3q8h

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: AO9 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3Q8H
History
Create componentJan 7, 2011
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / PubChem / ZINC / 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 12.01O=C1N=C(N)C=CN1C2OC(C(O)C2O)CNC(=O)c3cnc4sccn34
CACTVS 3.370NC1=NC(=O)N(C=C1)[CH]2O[CH](CNC(=O)c3cnc4sccn34)[CH](O)[CH]2O
OpenEye OEToolkits 1.7.0c1csc2n1c(cn2)C(=O)NCC3C(C(C(O3)N4C=CC(=NC4=O)N)O)O

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SMILES CANONICAL

CACTVS 3.370NC1=NC(=O)N(C=C1)[C@@H]2O[C@H](CNC(=O)c3cnc4sccn34)[C@@H](O)[C@H]2O
OpenEye OEToolkits 1.7.0c1csc2n1c(cn2)C(=O)NC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=CC(=NC4=O)N)O)O

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InChI

InChI 1.03InChI=1S/C15H16N6O5S/c16-9-1-2-21(14(25)19-9)13-11(23)10(22)8(26-13)6-17-12(24)7-5-18-15-20(7)3-4-27-15/h1-5,8,10-11,13,22-23H,6H2,(H,17,24)(H2,16,19,25)/t8-,10-,11-,13-/m1/s1

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InChIKey

InChI 1.03NPCKGXDYODQBDY-UORFTKCHSA-N

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SYSTEMATIC NAME

ACDLabs 12.015'-deoxy-5'-[(imidazo[2,1-b][1,3]thiazol-5-ylcarbonyl)amino]cytidine
OpenEye OEToolkits 1.7.0N-[[(2R,3S,4R,5R)-5-(4-azanyl-2-oxo-pyrimidin-1-yl)-3,4-dihydroxy-oxolan-2-yl]methyl]imidazo[2,1-b][1,3]thiazole-5-carboxamide

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PDB entries

Showing all 1 items

PDB-3q8h:
Crystal structure of 2c-methyl-d-erythritol 2,4-cyclodiphosphate synthase from burkholderia pseudomallei in complex with cytidine derivative EBSI01028

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