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- ChemComp-1WZ: 3-(dimethylamino)-5-[(E)-2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]... -

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Basic information

EntryDatabase: PDB chemical components / ID: 1WZ
NameName: 3-(dimethylamino)-5-[(E)-2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]benzoic acid
Synonyms: (E)-3-(dimethylamino)-5-(4-hydroxy-3,5-dimethylstyryl)benzoic acid

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Chemical information

Composition
Formula: C19H21NO3 / Number of atoms: 44 / Formula weight: 311.375 / Formal charge: 0
Others

4l1t

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 1WZ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4L1T
History
Create componentJul 19, 2013
Initial releaseOct 2, 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=C(O)c1cc(cc(N(C)C)c1)\C=C\c2cc(c(O)c(c2)C)C
CACTVS 3.385CN(C)c1cc(C=Cc2cc(C)c(O)c(C)c2)cc(c1)C(O)=O
OpenEye OEToolkits 1.7.6Cc1cc(cc(c1O)C)C=Cc2cc(cc(c2)N(C)C)C(=O)O

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SMILES CANONICAL

CACTVS 3.385CN(C)c1cc(/C=C/c2cc(C)c(O)c(C)c2)cc(c1)C(O)=O
OpenEye OEToolkits 1.7.6Cc1cc(cc(c1O)C)/C=C/c2cc(cc(c2)N(C)C)C(=O)O

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InChI

InChI 1.03InChI=1S/C19H21NO3/c1-12-7-14(8-13(2)18(12)21)5-6-15-9-16(19(22)23)11-17(10-15)20(3)4/h5-11,21H,1-4H3,(H,22,23)/b6-5+

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InChIKey

InChI 1.03BYKHVGHURSEPRX-AATRIKPKSA-N

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SYSTEMATIC NAME

ACDLabs 12.013-(dimethylamino)-5-[(E)-2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]benzoic acid
OpenEye OEToolkits 1.7.63-(dimethylamino)-5-[(E)-2-(3,5-dimethyl-4-oxidanyl-phenyl)ethenyl]benzoic acid

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PDB entries

Showing all 3 items

PDB-4l1t:
Transthyretin in complex with (E)-3-(dimethylamino)-5-(4-hydroxy-3,5-dimethylstyryl)benzoic acid

PDB-8ve0:
Human transthyretin covalently modified with A2-derived stilbene in the compressed conformation

PDB-8ve1:
Human transthyretin covalently modified with A2-derived stilbene in the canonical conformation

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