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- ChemComp-13A: 7-(3,4-DIHYDROXY-5R-HYDROXYMETHYLTETRAHYDROFURAN-2-YL)-2,2-DIOXO-... -

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Basic information

EntryDatabase: PDB chemical components / ID: 13A
NameName: 7-(3,4-dihydroxy-5R-hydroxymethyltetrahydrofuran-2-yl)-2,2-dioxo-1,2R,3R,7-tetrahydro-2L6-imidazo[4,5-C][1,2,6]thiadiazin-4S-one

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Chemical information

Composition
Formula: C9H12N4O7S / Number of atoms: 33 / Formula weight: 320.279 / Formal charge: 0
Others

2b1g

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 13A / Model coordinates PDB-ID: 2B1G
History
Create componentOct 10, 2005
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEMBL / 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 10.04O=C3NS(=O)(=O)Nc1c3ncn1C2OC(CO)C(O)C2O
CACTVS 3.341OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3C(=O)N[S](=O)(=O)Nc23
OpenEye OEToolkits 1.5.0c1nc2c(n1C3C(C(C(O3)CO)O)O)NS(=O)(=O)NC2=O

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SMILES CANONICAL

CACTVS 3.341OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3C(=O)N[S](=O)(=O)Nc23
OpenEye OEToolkits 1.5.0c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)NS(=O)(=O)NC2=O

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InChI

InChI 1.03InChI=1S/C9H12N4O7S/c14-1-3-5(15)6(16)9(20-3)13-2-10-4-7(13)11-21(18,19)12-8(4)17/h2-3,5-6,9,11,14-16H,1H2,(H,12,17)/t3-,5-,6-,9-/m1/s1

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InChIKey

InChI 1.03IHLOTZVBEUFDMD-UUOKFMHZSA-N

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SYSTEMATIC NAME

ACDLabs 10.047-beta-D-ribofuranosyl-1,7-dihydroimidazo[4,5-c][1,2,6]thiadiazin-4(3H)-one 2,2-dioxide
OpenEye OEToolkits 1.5.07-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,2-dioxo-1H-imidazo[4,5-d][1,2,6]thiadiazin-4-one

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PDB entries

Showing all 1 items

PDB-2b1g:
Crystal structures of transition state analogue inhibitors of inosine monophosphate cyclohydrolase

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