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- ChemComp-XYA: 2-(6-AMINO-OCTAHYDRO-PURIN-9-YL)-5-HYDROXYMETHYL-TETRAHYDRO-FURAN... -

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Basic information

EntryDatabase: PDB chemical components / ID: XYA
NameName: 2-(6-amino-octahydro-purin-9-yl)-5-hydroxymethyl-tetrahydro-furan-3,4-diol
Synonyms: 9-BETA-D-XYLOFURANOSYL-ADENINE

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Chemical information

Composition
Formula: C10H13N5O4 / Number of atoms: 32 / Formula weight: 267.241 / Formal charge: 0
Others

1pr6

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: XYA / Model coordinates PDB-ID: 1PR6
History
Create componentJun 23, 2003
Modify descriptorJun 4, 2011
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / ChEBI / ChEMBL / DrugBank / 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 10.04n2c1c(ncnc1n(c2)C3OC(C(O)C3O)CO)N
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO)[CH](O)[CH]3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CO)O)O)N

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SMILES CANONICAL

CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO)[C@H](O)[C@H]3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@H]([C@H](O3)CO)O)O)N

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InChI

InChI 1.03InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6+,7-,10-/m1/s1

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InChIKey

InChI 1.03OIRDTQYFTABQOQ-GAWUUDPSSA-N

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SYSTEMATIC NAME

ACDLabs 10.049-beta-D-xylofuranosyl-9H-purin-6-amine
OpenEye OEToolkits 1.5.0(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol

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PDB entries

Showing all 4 items

PDB-1pr6:
Escherichia coli Purine Nucleoside Phosphorylase Complexed with 9-beta-D-xylofuranosyladenine and Phosphate/Sulfate

PDB-1ztf:
Crystal Structure of A.fulgidus Rio1 serine protein kinase

PDB-2z3k:
complex structure of LF-transferase and rAF

PDB-7wj7:
Crystal Structure of the Kinase Domain with Adenosine of a Class III Lanthipeptide Synthetase CurKC

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