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- ChemComp-H5F: 6-azanyl-9-[(2R,3R,4S,5R)-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxol... -

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ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: H5F
NameName: 6-azanyl-9-[(2R,3R,4S,5R)-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]-1H-purin-2-one

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Chemical information

Composition
Formula: C10H13N5O5 / Number of atoms: 33 / Formula weight: 283.241 / Formal charge: 0
Others

7dga
PDB Unreleased entry

Type: non-polymer / PDB classification: HETAIN / Three letter code: H5F / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7DGA
History
Create componentNov 12, 2020
Initial releaseFeb 2, 2022
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEBI / ChemicalBook / 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

CACTVS 3.385NC1=C2N=CN([CH]3O[CH](CO)[CH](O)[CH]3O)C2=NC(=O)N1
OpenEye OEToolkits 2.0.7C1=NC2=C(NC(=O)N=C2N1C3C(C(C(O3)CO)O)O)N

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SMILES CANONICAL

CACTVS 3.385NC1=C2N=CN([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)C2=NC(=O)N1
OpenEye OEToolkits 2.0.7C1=NC2=C(NC(=O)N=C2N1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N

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InChI

InChI 1.03InChI=1S/C10H13N5O5/c11-7-4-8(14-10(19)13-7)15(2-12-4)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1

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InChIKey

InChI 1.03MIKUYHXYGGJMLM-UUOKFMHZSA-N

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PDB entries

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PDB-7dm6:
The structure of the Arabidopsis thaliana guanosine deaminase complexed with crotonoside

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