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- ChemComp-VJF: 2-[(2~{Z})-3-oxidanyl-2-[3-(phenylsulfonylamino)propanoylimino]-1... -

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Basic information

EntryDatabase: PDB chemical components / ID: VJF
NameName: 2-[(2~{Z})-3-oxidanyl-2-[3-(phenylsulfonylamino)propanoylimino]-1,3-thiazol-4-yl]ethanoic acid

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Chemical information

Composition
Formula: C14H15N3O6S2 / Number of atoms: 40 / Formula weight: 385.415 / Formal charge: 0
Others

8k72

Type: non-polymer / PDB classification: HETAIN / Three letter code: VJF / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8K72
History
Create componentJul 27, 2023
Initial releaseDec 13, 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 3.385ON1C(=CSC1=NC(=O)CCN[S](=O)(=O)c2ccccc2)CC(O)=O
OpenEye OEToolkits 2.0.7c1ccc(cc1)S(=O)(=O)NCCC(=O)N=C2N(C(=CS2)CC(=O)O)O

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SMILES CANONICAL

CACTVS 3.385ON1C(=CSC1=NC(=O)CCN[S](=O)(=O)c2ccccc2)CC(O)=O
OpenEye OEToolkits 2.0.7c1ccc(cc1)S(=O)(=O)NCCC(=O)/N=C\2/N(C(=CS2)CC(=O)O)O

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InChI

InChI 1.06InChI=1S/C14H15N3O6S2/c18-12(16-14-17(21)10(9-24-14)8-13(19)20)6-7-15-25(22,23)11-4-2-1-3-5-11/h1-5,9,15,21H,6-8H2,(H,19,20)/b16-14-

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InChIKey

InChI 1.06MHACTLSRQSKDHU-PEZBUJJGSA-N

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PDB entries

Showing all 1 items

PDB-8k72:
Factor-inhibiting hypoxia-inducible factor in complex with Zn(II) and 2-(3-hydroxy-2-((3-(phenylsulfonamido)propanoyl)imino)-2,3-dihydrothiazol-4-yl)acetic acid

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