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- ChemComp-U0W: 5-[(2,3-Dihydro-1H-inden-5-yloxy)methyl]-2-furoic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: U0W
NameName: 5-[(2,3-Dihydro-1H-inden-5-yloxy)methyl]-2-furoic acid
Synonyms: 5-(2,3-dihydro-1~{H}-inden-5-yloxymethyl)furan-2-carboxylic acid; 5-(indan-5-yloxymethyl)furan-2-carboxylic acid; 5-(Indan-5-yloxymethyl)-furan-2-carboxylic acid; 5-[(2,3-dihydro-1H-inden-5- ...Synonyms: 5-(2,3-dihydro-1~{H}-inden-5-yloxymethyl)furan-2-carboxylic acid; 5-(indan-5-yloxymethyl)furan-2-carboxylic acid; 5-(Indan-5-yloxymethyl)-furan-2-carboxylic acid; 5-[(2,3-dihydro-1H-inden-5-yloxy)methyl]furan-2-carboxylic acid

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Chemical information

Composition
Formula: C15H14O4 / Number of atoms: 33 / Formula weight: 258.269 / Formal charge: 0
Others

7bk9

Type: non-polymer / PDB classification: HETAIN / Three letter code: U0W / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7BK9
History
Create componentJan 16, 2021
Initial releaseMar 2, 2022
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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385OC(=O)c1oc(COc2ccc3CCCc3c2)cc1
OpenEye OEToolkits 2.0.7c1cc2c(cc1OCc3ccc(o3)C(=O)O)CCC2

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SMILES CANONICAL

CACTVS 3.385OC(=O)c1oc(COc2ccc3CCCc3c2)cc1
OpenEye OEToolkits 2.0.7c1cc2c(cc1OCc3ccc(o3)C(=O)O)CCC2

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InChI

InChI 1.03InChI=1S/C15H14O4/c16-15(17)14-7-6-13(19-14)9-18-12-5-4-10-2-1-3-11(10)8-12/h4-8H,1-3,9H2,(H,16,17)

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InChIKey

InChI 1.03BQKLXOGKDTYPRT-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-7bk9:
Crystal structure of 3-hydroxydecanoyl-acyl carrier protein dehydratase (FabA) from Pseudomonas aeruginosa in complex with DDD00078426

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