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- ChemComp-HWL: Flavoxate -

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Basic information

EntryDatabase: PDB chemical components / ID: HWL
NameName: Flavoxate
Synonyms: 2-piperidin-1-ylethyl 3-methyl-4-oxidanylidene-2-phenyl-chromene-8-carboxylate

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Chemical information

Composition
Formula: C24H25NO4 / Number of atoms: 54 / Formula weight: 391.46 / Formal charge: 0
Others

7e4a

Type: non-polymer / PDB classification: HETAD / Three letter code: HWL / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7E4A
History
Create componentFeb 19, 2021
Initial releaseFeb 15, 2023
Modify nameSep 15, 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 3.385CC1=C(Oc2c(cccc2C1=O)C(=O)OCCN3CCCCC3)c4ccccc4
OpenEye OEToolkits 2.0.7CC1=C(Oc2c(cccc2C(=O)OCCN3CCCCC3)C1=O)c4ccccc4

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SMILES CANONICAL

CACTVS 3.385CC1=C(Oc2c(cccc2C1=O)C(=O)OCCN3CCCCC3)c4ccccc4
OpenEye OEToolkits 2.0.7CC1=C(Oc2c(cccc2C(=O)OCCN3CCCCC3)C1=O)c4ccccc4

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InChI

InChI 1.03InChI=1S/C24H25NO4/c1-17-21(26)19-11-8-12-20(23(19)29-22(17)18-9-4-2-5-10-18)24(27)28-16-15-25-13-6-3-7-14-25/h2,4-5,8-12H,3,6-7,13-16H2,1H3

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InChIKey

InChI 1.03SPIUTQOUKAMGCX-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-7e4a:
Crystal structure of MIF bound to compound 13

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