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- ChemComp-5AE: 4-amino-1-(beta-D-ribofuranosyl)-1,3,5-triazin-2(1H)-one -

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Basic information

EntryDatabase: PDB chemical components / ID: 5AE
NameName: 4-amino-1-(beta-D-ribofuranosyl)-1,3,5-triazin-2(1H)-one
Synonyms: 5-azacytidine
Commentmedication*YM

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Chemical information

Composition
Formula: C8H12N4O5 / Number of atoms: 29 / Formula weight: 244.205 / Formal charge: 0
Others

4qd3

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 5AE / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4QD3
History
Create componentMay 19, 2014
Initial releaseJun 25, 2014
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / BindingDB / ChEBI / ChEMBL / CompTox / DailyMed / DrugBank / GtoPharmacology / HMDB / KEGG_Ligand / NMRShiftDB / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / 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=CN1C2OC(C(O)C2O)CO)N
CACTVS 3.385NC1=NC(=O)N(C=N1)[CH]2O[CH](CO)[CH](O)[CH]2O
OpenEye OEToolkits 1.7.6C1=NC(=NC(=O)N1C2C(C(C(O2)CO)O)O)N

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SMILES CANONICAL

CACTVS 3.385NC1=NC(=O)N(C=N1)[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O
OpenEye OEToolkits 1.7.6C1=NC(=NC(=O)N1[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)N

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InChI

InChI 1.03InChI=1S/C8H12N4O5/c9-7-10-2-12(8(16)11-7)6-5(15)4(14)3(1-13)17-6/h2-6,13-15H,1H2,(H2,9,11,16)/t3-,4-,5-,6-/m1/s1

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InChIKey

InChI 1.03NMUSYJAQQFHJEW-KVTDHHQDSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-amino-1-(beta-D-ribofuranosyl)-1,3,5-triazin-2(1H)-one
OpenEye OEToolkits 1.7.64-azanyl-1-[(2R,3R,4S,5R)-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]-1,3,5-triazin-2-one

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PDB entries

Showing all 1 items

PDB-4qd3:
Crystal structure of Peptidyl-tRNA hydrolase from Pseudomonas aeruginosa with 5-azacytidine at 1.89 Angstrom resolution

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