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- ChemComp-S7O: 2-[methyl-[(9-oxidanylidene-1$l^{4},7,8-triazabicyclo[4.3.0]nona-... -

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Basic information

EntryDatabase: PDB chemical components / ID: S7O
NameName: 2-[methyl-[(9-oxidanylidene-1$l^{4},7,8-triazabicyclo[4.3.0]nona-1(6),2,4-trien-3-yl)carbonyl]amino]ethanoic acid

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Chemical information

Composition
Formula: C10H11N4O4 / Number of atoms: 29 / Formula weight: 251.219 / Formal charge: 1
Others

5spv

Type: non-polymer / PDB classification: HETAIN / Three letter code: S7O / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5SPV
History
Create componentJun 23, 2022
Initial releaseJul 13, 2022
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=C(O)CN(C)C(=O)c1c[n+]2C(=O)NNc2cc1
CACTVS 3.385CN(CC(O)=O)C(=O)c1ccc2NNC(=O)[n+]2c1
OpenEye OEToolkits 2.0.7CN(CC(=O)O)C(=O)c1ccc2[n+](c1)C(=O)NN2

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SMILES CANONICAL

CACTVS 3.385CN(CC(O)=O)C(=O)c1ccc2NNC(=O)[n+]2c1
OpenEye OEToolkits 2.0.7CN(CC(=O)O)C(=O)c1ccc2[n+](c1)C(=O)NN2

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InChI

InChI 1.06InChI=1S/C10H10N4O4/c1-13(5-8(15)16)9(17)6-2-3-7-11-12-10(18)14(7)4-6/h2-4H,5H2,1H3,(H2,12,15,16,18)/p+1

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InChIKey

InChI 1.06FPESGUDHYYBDOL-UHFFFAOYSA-O

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SYSTEMATIC NAME

ACDLabs 12.01N-methyl-N-(3-oxo-2,3-dihydro-1H-[1,2,4]triazolo[4,3-a]pyridin-4-ium-6-carbonyl)glycine
OpenEye OEToolkits 2.0.72-[methyl-[(3-oxidanylidene-1,2-dihydro-[1,2,4]triazolo[4,3-a]pyridin-4-ium-6-yl)carbonyl]amino]ethanoic acid

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PDB entries

Showing all 1 items

PDB-5spv:
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with REAL250003774401

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