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- ChemComp-U5B: 2-(1,2-dihydroacenaphthylen-5-ylsulfanyl)ethanoic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: U5B
NameName: 2-(1,2-dihydroacenaphthylen-5-ylsulfanyl)ethanoic acid
Synonyms: (Acenaphthen-5-ylsulfanyl)-acetic acid

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Chemical information

Composition
Formula: C14H12O2S / Number of atoms: 29 / Formula weight: 244.309 / Formal charge: 0
Others

7bnc

Type: non-polymer / PDB classification: HETAIN / Three letter code: U5B / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7BNC
History
Create componentJan 21, 2021
Initial releaseMar 2, 2022
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

CACTVS 3.385OC(=O)CSc1ccc2CCc3cccc1c23
OpenEye OEToolkits 2.0.7c1cc2c3c(ccc(c3c1)SCC(=O)O)CC2

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SMILES CANONICAL

CACTVS 3.385OC(=O)CSc1ccc2CCc3cccc1c23
OpenEye OEToolkits 2.0.7c1cc2c3c(ccc(c3c1)SCC(=O)O)CC2

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InChI

InChI 1.03InChI=1S/C14H12O2S/c15-13(16)8-17-12-7-6-10-5-4-9-2-1-3-11(12)14(9)10/h1-3,6-7H,4-5,8H2,(H,15,16)

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InChIKey

InChI 1.03ILIYQPKGPUGGBV-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-7bnc:
Notum fragment_126 (2-(1,2-dihydroacenaphthylen-5-ylsulfanyl)acetic acid)

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