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- ChemComp-4MI: 4-methylsulfanylbenzoic acid -

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ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: 4MI
NameName: 4-methylsulfanylbenzoic acid

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Chemical information

Composition
Formula: C8H8O2S / Number of atoms: 19 / Formula weight: 168.213 / Formal charge: 0
Others

5kt1

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 4MI / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5KT1
History
Create componentJul 11, 2016
Initial releaseJan 17, 2018
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 3.385CSc1ccc(cc1)C(O)=O
OpenEye OEToolkits 2.0.5CSc1ccc(cc1)C(=O)O

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SMILES CANONICAL

CACTVS 3.385CSc1ccc(cc1)C(O)=O
OpenEye OEToolkits 2.0.5CSc1ccc(cc1)C(=O)O

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InChI

InChI 1.03InChI=1S/C8H8O2S/c1-11-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3,(H,9,10)

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InChIKey

InChI 1.03KWHCPERWLHBLOT-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.54-methylsulfanylbenzoic acid

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PDB entries

Showing all 6 items

PDB-5kt1:
The crystal structure of 4-methylthiobenzoate-bound CYP199A4

PDB-7tp6:
The crystal structure of T252E CYP199A4 bound to 4-methylthiobenzoic acid

PDB-7tqm:
The crystal structure of D251N CYP199A4 bound to 4-methylthiobenzoic acid

PDB-8dyb:
The crystal structure of the T252A mutant of CYP199A4 bound to 4-methylthiobenzoic acid

PDB-9dy5:
The crystal structure of F182A CYP199A4 bound to 4-methylthiobenzoic acid

PDB-9dzr:
The crystal structure of F182AQE CYP199A4 bound to 4-methylthiobenzoic acid

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