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- ChemComp-5YT: 2-azanyl-5-but-3-enyl-1,3-thiazole-4-carboxylic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: 5YT
NameName: 2-azanyl-5-but-3-enyl-1,3-thiazole-4-carboxylic acid

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Chemical information

Composition
Formula: C8H10N2O2S / Number of atoms: 23 / Formula weight: 198.242 / Formal charge: 0
Others

8hxp

Type: non-polymer / PDB classification: HETAIN / Three letter code: 5YT / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8HXP
History
Create componentJan 9, 2023
Initial releaseNov 1, 2023
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 3.385Nc1sc(CCC=C)c(n1)C(O)=O
OpenEye OEToolkits 2.0.7C=CCCc1c(nc(s1)N)C(=O)O

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SMILES CANONICAL

CACTVS 3.385Nc1sc(CCC=C)c(n1)C(O)=O
OpenEye OEToolkits 2.0.7C=CCCc1c(nc(s1)N)C(=O)O

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InChI

InChI 1.06InChI=1S/C8H10N2O2S/c1-2-3-4-5-6(7(11)12)10-8(9)13-5/h2H,1,3-4H2,(H2,9,10)(H,11,12)

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InChIKey

InChI 1.06SVKPUZITXRBIOK-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-8hxp:
Crystal structure of B1 VIM-2 MBL in complex with 2-amino-5-(but-3-en-1-yl)thiazole-4-carboxylic acid

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