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- ChemComp-JKE: 2-sulfanylbenzoic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: JKE
NameName: 2-sulfanylbenzoic acid

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Chemical information

Composition
Formula: C7H6O2S / Number of atoms: 16 / Formula weight: 154.186 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: JKE / Ideal coordinates details: Corina
History
Create componentDec 20, 2010
Modify descriptorJun 4, 2011
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

ACDLabs 12.01O=C(O)c1ccccc1S
CACTVS 3.370OC(=O)c1ccccc1S
OpenEye OEToolkits 1.7.0c1ccc(c(c1)C(=O)O)S

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SMILES CANONICAL

CACTVS 3.370OC(=O)c1ccccc1S
OpenEye OEToolkits 1.7.0c1ccc(c(c1)C(=O)O)S

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InChI

InChI 1.03InChI=1S/C7H6O2S/c8-7(9)5-3-1-2-4-6(5)10/h1-4,10H,(H,8,9)

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InChIKey

InChI 1.03NBOMNTLFRHMDEZ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-sulfanylbenzoic acid
OpenEye OEToolkits 1.7.02-sulfanylbenzoic acid

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PDB entries

Showing all 5 items

PDB-3lk1:
X-ray structure of bovine SC0322,Ca(2+)-S100B

PDB-4e4a:
Nucleophile recognition as an alternative inhibition mode for benzoic acid based carbonic anhydrase inhibitors

PDB-6g9x:
Crystal structure of a MFS transporter at 2.54 Angstroem resolution

PDB-6k4t:
Crystal structure of SMB-1 metallo-beta-lactamase in a complex with TSA

PDB-9fao:
Human Carbonic Anhydrase II in complex with 2-mercaptobenzoic acid

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