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- ChemComp-18J: N-{4-[(E)-2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]phenyl}ethanesu... -

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Basic information

EntryDatabase: PDB chemical components / ID: 18J
NameName: N-{4-[(E)-2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]phenyl}ethanesulfonamide
Synonyms: (E)-N-(4-(4-HYDROXY-3,5-DIMETHYLSTYRYL)ETHANESULFONAMIDE, bound form

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Chemical information

Composition
Formula: C18H21NO3S / Number of atoms: 44 / Formula weight: 331.429 / Formal charge: 0
Others

4hjs

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 18J / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4HJS
History
Create componentNov 1, 2012
Initial releaseDec 4, 2013
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / PubChem / ZINC / 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=S(=O)(Nc1ccc(cc1)\C=C\c2cc(c(O)c(c2)C)C)CC
CACTVS 3.370CC[S](=O)(=O)Nc1ccc(cc1)C=Cc2cc(C)c(O)c(C)c2
OpenEye OEToolkits 1.7.6CCS(=O)(=O)Nc1ccc(cc1)C=Cc2cc(c(c(c2)C)O)C

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SMILES CANONICAL

CACTVS 3.370CC[S](=O)(=O)Nc1ccc(cc1)/C=C/c2cc(C)c(O)c(C)c2
OpenEye OEToolkits 1.7.6CCS(=O)(=O)Nc1ccc(cc1)/C=C/c2cc(c(c(c2)C)O)C

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InChI

InChI 1.03InChI=1S/C18H21NO3S/c1-4-23(21,22)19-17-9-7-15(8-10-17)5-6-16-11-13(2)18(20)14(3)12-16/h5-12,19-20H,4H2,1-3H3/b6-5+

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InChIKey

InChI 1.03ORNLONLBPQOYPF-AATRIKPKSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-{4-[(E)-2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]phenyl}ethanesulfonamide
OpenEye OEToolkits 1.7.6N-[4-[(E)-2-(3,5-dimethyl-4-oxidanyl-phenyl)ethenyl]phenyl]ethanesulfonamide

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PDB entries

Showing all 1 items

PDB-4hjs:
Kinetic stabilization of transthyretin through covalent modification of K15 by (E)-N-(4-(4-hydroxy-3,5-dimethylstyryl)ethanesulfonamide

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