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- ChemComp-TO9: (2~{R})-3-[3,4-bis(oxidanyl)phenyl]-2-oxidanyl-propanoic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: TO9
NameName: (2~{R})-3-[3,4-bis(oxidanyl)phenyl]-2-oxidanyl-propanoic acid
Synonyms: Danshensu

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Chemical information

Composition
Formula: C9H10O5 / Number of atoms: 24 / Formula weight: 198.173 / Formal charge: 0
Others

8j4h

Type: non-polymer / PDB classification: HETAIN / Three letter code: TO9 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8J4H
History
Create componentApr 28, 2023
Modify synonymsApr 29, 2023
Initial releaseJan 10, 2024
External linksUniChem / ChemSpider / Brenda / ChEBI / ChemicalBook / CompTox / Nikkaji / PubChem / PubChem_TPharma / 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 3.385O[CH](Cc1ccc(O)c(O)c1)C(O)=O
OpenEye OEToolkits 2.0.7c1cc(c(cc1CC(C(=O)O)O)O)O

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SMILES CANONICAL

CACTVS 3.385O[C@H](Cc1ccc(O)c(O)c1)C(O)=O
OpenEye OEToolkits 2.0.7c1cc(c(cc1C[C@H](C(=O)O)O)O)O

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InChI

InChI 1.06InChI=1S/C9H10O5/c10-6-2-1-5(3-7(6)11)4-8(12)9(13)14/h1-3,8,10-12H,4H2,(H,13,14)/t8-/m1/s1

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InChIKey

InChI 1.06PAFLSMZLRSPALU-MRVPVSSYSA-N

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PDB entries

Showing all 1 items

PDB-8j4h:
X-ray structure of a ferric ion-binding protein A (FbpA) from Vibrio metschnikovii in complex with Danshensu (DSS)

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