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- ChemComp-4UO: 2,3-dihydroxanthosine -

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Basic information

EntryDatabase: PDB chemical components / ID: 4UO
NameName: 2,3-dihydroxanthosine / Synonyms: Xanthosine

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Chemical information

Composition
Formula: C10H12N4O6 / Number of atoms: 32 / Formula weight: 284.225 / Formal charge: 0
Others

5bqp

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 4UO / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5BQP
History
Create componentJun 1, 2015
Initial releaseJul 1, 2015
Modify synonymsJun 5, 2020
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 12.01O=C1NC(=O)Nc2c1ncn2C3C(C(C(O3)CO)O)O
CACTVS 3.385OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3C(=O)NC(=O)Nc23
OpenEye OEToolkits 1.9.2c1nc2c(n1C3C(C(C(O3)CO)O)O)NC(=O)NC2=O

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SMILES CANONICAL

CACTVS 3.385OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3C(=O)NC(=O)Nc23
OpenEye OEToolkits 1.9.2c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)NC(=O)NC2=O

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InChI

InChI 1.03InChI=1S/C10H12N4O6/c15-1-3-5(16)6(17)9(20-3)14-2-11-4-7(14)12-10(19)13-8(4)18/h2-3,5-6,9,15-17H,1H2,(H2,12,13,18,19)/t3-,5-,6-,9-/m1/s1

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InChIKey

InChI 1.03UBORTCNDUKBEOP-UUOKFMHZSA-N

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SYSTEMATIC NAME

ACDLabs 12.012,3-dihydroxanthosine
OpenEye OEToolkits 1.9.29-[(2R,3R,4S,5R)-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]-3H-purine-2,6-dione

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PDB entries

Showing all 6 items

PDB-5bqp:
Hypoxanthine-guanine-xanthine phosphoribosyltransferase (HGXPRT) from Sulfolobus solfataricus with xanthosine and phosphate bound in the nucleotide binding site and with sulfate bound in the pyrophosphate binding site

PDB-6lov:
crystal structure of alpha-momorcharin in complex with xanthosine

PDB-7dca:
The structure of the Arabidopsis thaliana guanosine deaminase bound by xanthosine

PDB-7dh1:
The structure of the Arabidopsis thaliana guanosine deaminase in reaction with N2-Methylguanosine

PDB-7dm5:
The structure of the Arabidopsis thaliana guanosine deaminase in reaction with guanosine

PDB-7dpk:
The structure of the exchange reaction of the Arabidopsis thaliana guanosine deaminase in complex with 7-deazaguaosine by guanosine

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