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- ChemComp-JBB: 3-(thiophen-2-ylsulfanylmethyl)benzoic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: JBB
NameName: 3-(thiophen-2-ylsulfanylmethyl)benzoic acid

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Chemical information

Composition
Formula: C12H10O2S2 / Number of atoms: 26 / Formula weight: 250.337 / Formal charge: 0
Others

6qoe

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: JBB / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6QOE
History
Create componentFeb 13, 2019
Initial releaseMar 4, 2020
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 3.385OC(=O)c1cccc(CSc2sccc2)c1
OpenEye OEToolkits 2.0.7c1cc(cc(c1)C(=O)O)CSc2cccs2

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SMILES CANONICAL

CACTVS 3.385OC(=O)c1cccc(CSc2sccc2)c1
OpenEye OEToolkits 2.0.7c1cc(cc(c1)C(=O)O)CSc2cccs2

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InChI

InChI 1.03InChI=1S/C12H10O2S2/c13-12(14)10-4-1-3-9(7-10)8-16-11-5-2-6-15-11/h1-7H,8H2,(H,13,14)

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InChIKey

InChI 1.03WSMPZJFCOIZVQR-UHFFFAOYSA-N

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PDB entries

Showing all 2 items

PDB-6qoe:
Crystal structure of TrmD, a tRNA-(N1G37) methyltransferase, from Mycobacterium abscessus in complex with Fragment 8 (3-[(2-thienylthio)methyl]benzoic acid)

PDB-6vsd:
Mycobacterium tuberculosis dihydrofolate reductase in complex with 3-((thiophen-2-ylthio)methyl)benzoic acid (fragment 13)

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