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- ChemComp-J9F: (4S)-2-(2-hydroxyphenyl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: J9F
NameName: (4S)-2-(2-hydroxyphenyl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid

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Chemical information

Composition
Formula: C10H9NO3S / Number of atoms: 24 / Formula weight: 223.248 / Formal charge: 0
Others

7en1

Type: non-polymer / PDB classification: HETAIN / Three letter code: J9F / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7EN1
History
Create componentApr 28, 2021
Initial releaseDec 22, 2021
External linksUniChem / ChemSpider / ChEMBL / NMRShiftDB / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / 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)[CH]1CSC(=N1)c2ccccc2O
OpenEye OEToolkits 2.0.7c1ccc(c(c1)C2=NC(CS2)C(=O)O)O

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SMILES CANONICAL

CACTVS 3.385OC(=O)[C@H]1CSC(=N1)c2ccccc2O
OpenEye OEToolkits 2.0.7c1ccc(c(c1)C2=N[C@H](CS2)C(=O)O)O

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InChI

InChI 1.03InChI=1S/C10H9NO3S/c12-8-4-2-1-3-6(8)9-11-7(5-15-9)10(13)14/h1-4,7,12H,5H2,(H,13,14)/t7-/m1/s1

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InChIKey

InChI 1.03CECDPVOEINSAQG-SSDOTTSWSA-N

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PDB entries

Showing all 1 items

PDB-7en1:
Pyochelin synthetase, a dimeric nonribosomal peptide synthetase elongation module-after-condensation

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