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- ChemComp-HWK: 2-[2-(1,3-benzodioxol-2-yl)ethyl]benzoic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: HWK
NameName: 2-[2-(1,3-benzodioxol-2-yl)ethyl]benzoic acid

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Chemical information

Composition
Formula: C16H14O4 / Number of atoms: 34 / Formula weight: 270.28 / Formal charge: 0
Others

6qck

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: HWK / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6QCK
History
Create componentJan 2, 2019
Initial releaseJan 29, 2020
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 3.385OC(=O)c1ccccc1CCC2Oc3ccccc3O2
OpenEye OEToolkits 2.0.6c1ccc(c(c1)CCC2Oc3ccccc3O2)C(=O)O

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SMILES CANONICAL

CACTVS 3.385OC(=O)c1ccccc1CCC2Oc3ccccc3O2
OpenEye OEToolkits 2.0.6c1ccc(c(c1)CCC2Oc3ccccc3O2)C(=O)O

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InChI

InChI 1.03InChI=1S/C16H14O4/c17-16(18)12-6-2-1-5-11(12)9-10-15-19-13-7-3-4-8-14(13)20-15/h1-8,15H,9-10H2,(H,17,18)

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InChIKey

InChI 1.03FPSRKTHSSUQHQJ-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-6qck:
17beta-hydroxysteroid dehydrogenase 14 variant T205 in complex with FB262

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