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- ChemComp-U65: methyl 3~{a},4-dihydro-3~{H}-thieno[3,2-c]chromene-2-carboxylate -

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Basic information

EntryDatabase: PDB chemical components / ID: U65
NameName: methyl 3~{a},4-dihydro-3~{H}-thieno[3,2-c]chromene-2-carboxylate

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Chemical information

Composition
Formula: C13H10O3S / Number of atoms: 27 / Formula weight: 246.282 / Formal charge: 0
Others

7bo5

Type: non-polymer / PDB classification: HETAIN / Three letter code: U65 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7BO5
History
Create componentJan 25, 2021
Initial releaseMar 2, 2022
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 3.385COC(=O)c1sc2c(COc3ccccc23)c1
OpenEye OEToolkits 2.0.7COC(=O)c1cc2c(s1)-c3ccccc3OC2

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SMILES CANONICAL

CACTVS 3.385COC(=O)c1sc2c(COc3ccccc23)c1
OpenEye OEToolkits 2.0.7COC(=O)c1cc2c(s1)-c3ccccc3OC2

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InChI

InChI 1.03InChI=1S/C13H10O3S/c1-15-13(14)11-6-8-7-16-10-5-3-2-4-9(10)12(8)17-11/h2-6H,7H2,1H3

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InChIKey

InChI 1.03SSWWLCIIZQNEAE-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-7bo5:
Notum Fragment_130_methyEster (methyl 4H-thieno[3,2-c]chromene-2-carboxylate)

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