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- ChemComp-R1Y: 1-beta-D-ribofuranosyl-1H-1,2,4-triazole-3-carboximidamide -

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Basic information

EntryDatabase: PDB chemical components / ID: R1Y
NameName: 1-beta-D-ribofuranosyl-1H-1,2,4-triazole-3-carboximidamide
Commentantivirus*YM

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Chemical information

Composition
Formula: C8H13N5O4 / Number of atoms: 30 / Formula weight: 243.22 / Formal charge: 0
Others

8db9

Type: non-polymer / PDB classification: HETAIN / Three letter code: R1Y / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8DB9
History
Create componentJun 15, 2022
Initial releaseSep 7, 2022
External linksUniChem / ChemSpider / Brenda / ChEBI / ChEMBL / CompTox / 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 12.01N=C(N)c1ncn(n1)C1OC(CO)C(O)C1O
CACTVS 3.385NC(=N)c1ncn(n1)[CH]2O[CH](CO)[CH](O)[CH]2O
OpenEye OEToolkits 2.0.7c1nc(nn1C2C(C(C(O2)CO)O)O)C(=N)N

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SMILES CANONICAL

CACTVS 3.385NC(=N)c1ncn(n1)[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O
OpenEye OEToolkits 2.0.7[H]/N=C(\c1ncn(n1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)/N

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InChI

InChI 1.03InChI=1S/C8H13N5O4/c9-6(10)7-11-2-13(12-7)8-5(16)4(15)3(1-14)17-8/h2-5,8,14-16H,1H2,(H3,9,10)/t3-,4-,5-,8-/m1/s1

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InChIKey

InChI 1.03NHKZSTHOYNWEEZ-AFCXAGJDSA-N

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SYSTEMATIC NAME

ACDLabs 12.011-beta-D-ribofuranosyl-1H-1,2,4-triazole-3-carboximidamide
OpenEye OEToolkits 2.0.71-[(2~{R},3~{R},4~{S},5~{R})-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]-1,2,4-triazole-3-carboximidamide

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PDB entries

Showing all 1 items

PDB-8db9:
Adenosine/guanosine nucleoside hydrolase bound to inhibitor

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