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- ChemComp-5Q5: 1-(2-methylphenyl)thiourea -

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Basic information

EntryDatabase: PDB chemical components / ID: 5Q5
NameName: 1-(2-methylphenyl)thiourea

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Chemical information

Composition
Formula: C8H10N2S / Number of atoms: 21 / Formula weight: 166.243 / Formal charge: 0
Others

5enb

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 5Q5 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5ENB
History
Create componentNov 9, 2015
Initial releaseApr 27, 2016
External linksUniChem / ChemSpider / BindingDB / ChEMBL / ChemicalBook / CompTox / 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 3.385Cc1ccccc1NC(N)=S
OpenEye OEToolkits 2.0.4Cc1ccccc1NC(=S)N

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SMILES CANONICAL

CACTVS 3.385Cc1ccccc1NC(N)=S
OpenEye OEToolkits 2.0.4Cc1ccccc1NC(=S)N

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InChI

InChI 1.03InChI=1S/C8H10N2S/c1-6-4-2-3-5-7(6)10-8(9)11/h2-5H,1H3,(H3,9,10,11)

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InChIKey

InChI 1.03ACLZYRNSDLQOIA-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.41-(2-methylphenyl)thiourea

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PDB entries

Showing all 1 items

PDB-5enb:
Crystal structure of the second bromodomain of Pleckstrin homology domain interacting protein (PHIP) in complex with o-Tolylthiourea (SGC - Diamond I04-1 fragment screening)

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