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- ChemComp-S7S: ~{N}-(2-ethyl-1,2,3,4-tetrazol-5-yl)butanamide -

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ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: S7S
NameName: ~{N}-(2-ethyl-1,2,3,4-tetrazol-5-yl)butanamide

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Chemical information

Composition
Formula: C7H13N5O / Number of atoms: 26 / Formula weight: 183.211 / Formal charge: 0
Others

5r8e

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: S7S / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5R8E
History
Create componentMar 5, 2020
Initial releaseApr 22, 2020
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

CACTVS 3.385CCCC(=O)Nc1nnn(CC)n1
OpenEye OEToolkits 2.0.6CCCC(=O)Nc1nnn(n1)CC

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SMILES CANONICAL

CACTVS 3.385CCCC(=O)Nc1nnn(CC)n1
OpenEye OEToolkits 2.0.6CCCC(=O)Nc1nnn(n1)CC

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InChI

InChI 1.03InChI=1S/C7H13N5O/c1-3-5-6(13)8-7-9-11-12(4-2)10-7/h3-5H2,1-2H3,(H,8,10,13)

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InChIKey

InChI 1.03DUUFAOAFBKVYMI-UHFFFAOYSA-N

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PDB entries

Showing all 3 items

PDB-5r8e:
PanDDA analysis group deposition INTERLEUKIN-1 BETA -- Fragment Z57475877 in complex with INTERLEUKIN-1 BETA

PDB-5r9e:
PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment N13693a in complex with MAP kinase p38-alpha

PDB-7gtq:
PanDDA Analysis group deposition -- Crystal structure of PTP1B in complex with FMOPL000311a

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