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- ChemComp-7YN: 1-[4-(2-oxidanylpropan-2-yl)furan-2-yl]sulfonyl-3-(1,2,3,5-tetrah... -

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Basic information

EntryDatabase: PDB chemical components / ID: 7YN
NameName: 1-[4-(2-oxidanylpropan-2-yl)furan-2-yl]sulfonyl-3-(1,2,3,5-tetrahydro-s-indacen-4-yl)urea

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Chemical information

Composition
Formula: C20H22N2O5S / Number of atoms: 50 / Formula weight: 402.464 / Formal charge: 0
Others

7vtp

Type: non-polymer / PDB classification: HETAIN / Three letter code: 7YN / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7VTP
History
Create componentNov 2, 2021
Initial releaseMar 9, 2022
External linksUniChem / ChemSpider / PubChem / 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 3.385CC(C)(O)c1coc(c1)[S](=O)(=O)NC(=O)Nc2c3CCCc3cc4C=CCc24
OpenEye OEToolkits 2.0.7CC(C)(c1cc(oc1)S(=O)(=O)NC(=O)Nc2c3c(cc4c2CC=C4)CCC3)O

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SMILES CANONICAL

CACTVS 3.385CC(C)(O)c1coc(c1)[S](=O)(=O)NC(=O)Nc2c3CCCc3cc4C=CCc24
OpenEye OEToolkits 2.0.7CC(C)(c1cc(oc1)S(=O)(=O)NC(=O)Nc2c3c(cc4c2CC=C4)CCC3)O

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InChI

InChI 1.03InChI=1S/C20H22N2O5S/c1-20(2,24)14-10-17(27-11-14)28(25,26)22-19(23)21-18-15-7-3-5-12(15)9-13-6-4-8-16(13)18/h3,5,9-11,24H,4,6-8H2,1-2H3,(H2,21,22,23)

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InChIKey

InChI 1.03WBBMLFLTCGFUSC-UHFFFAOYSA-N

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PDB entries

Showing all 4 items

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PDB-8swk:
Cryo-EM structure of NLRP3 closed hexamer

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