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- ChemComp-J03: (2~{R},3~{S},5~{R})-5-(2-azanyl-6-methoxy-purin-9-yl)-2-(hydroxym... -

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Basic information

EntryDatabase: PDB chemical components / ID: J03
NameName: (2~{R},3~{S},5~{R})-5-(2-azanyl-6-methoxy-purin-9-yl)-2-(hydroxymethyl)oxolan-3-ol

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Chemical information

Composition
Formula: C11H15N5O4 / Number of atoms: 35 / Formula weight: 281.268 / Formal charge: 0
Others

7e1p

Type: non-polymer / PDB classification: HETAIN / Three letter code: J03 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7E1P
History
Create componentMar 8, 2021
Initial releaseDec 15, 2021
External linksUniChem / ChemSpider / ChEBI / ChemicalBook / CompTox / KEGG_Ligand / Nikkaji / PubChem / 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

CACTVS 3.385COc1nc(N)nc2n(cnc12)[CH]3C[CH](O)[CH](CO)O3
OpenEye OEToolkits 2.0.7COc1c2c(nc(n1)N)n(cn2)C3CC(C(O3)CO)O

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SMILES CANONICAL

CACTVS 3.385COc1nc(N)nc2n(cnc12)[C@H]3C[C@H](O)[C@@H](CO)O3
OpenEye OEToolkits 2.0.7COc1c2c(nc(n1)N)n(cn2)[C@H]3C[C@@H]([C@H](O3)CO)O

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InChI

InChI 1.03InChI=1S/C11H15N5O4/c1-19-10-8-9(14-11(12)15-10)16(4-13-8)7-2-5(18)6(3-17)20-7/h4-7,17-18H,2-3H2,1H3,(H2,12,14,15)/t5-,6+,7+/m0/s1

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InChIKey

InChI 1.03BCKDNMPYCIOBTA-RRKCRQDMSA-N

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PDB entries

Showing all 2 items

PDB-7dqq:
Crystal structure of Sulfurisphaera tokodaii O6-methylguanine methyltransferase Y91F/C120S variant in complex with O6-methyldeoxyguanosine

PDB-7e1p:
Crystal structure of Sulfurisphaera tokodaii O6-methylguanine methyltransferase C120S variant in complex with O6-methyldeoxyguanosine

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