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- ChemComp-LV4: 1-[2-(trifluoromethyloxy)phenyl]thiourea -

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Basic information

EntryDatabase: PDB chemical components / ID: LV4
NameName: 1-[2-(trifluoromethyloxy)phenyl]thiourea

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Chemical information

Composition
Formula: C8H7F3N2OS / Number of atoms: 22 / Formula weight: 236.214 / Formal charge: 0
Others

5qpp

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: LV4 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5QPP
History
Create componentMar 15, 2019
Initial releaseJul 10, 2019
External linksUniChem / ChemSpider / ChemicalBook / CompTox / 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 3.385NC(=S)Nc1ccccc1OC(F)(F)F
OpenEye OEToolkits 2.0.6c1ccc(c(c1)NC(=S)N)OC(F)(F)F

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SMILES CANONICAL

CACTVS 3.385NC(=S)Nc1ccccc1OC(F)(F)F
OpenEye OEToolkits 2.0.6c1ccc(c(c1)NC(=S)N)OC(F)(F)F

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InChI

InChI 1.03InChI=1S/C8H7F3N2OS/c9-8(10,11)14-6-4-2-1-3-5(6)13-7(12)15/h1-4H,(H3,12,13,15)

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InChIKey

InChI 1.03HYKOSRYWIURWQI-UHFFFAOYSA-N

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PDB entries

Showing all 6 items

PDB-5qpp:
PanDDA analysis group deposition -- Crystal Structure of T. cruzi FPPS in complex with FMOPL000512a

PDB-5qs2:
PanDDA analysis group deposition -- Crystal Structure of human Brachyury in complex with Z291279160

PDB-5rht:
PanDDA analysis group deposition -- Crystal Structure of Zika virus NS3 Helicase in complex with Z291279160

PDB-7ft3:
SDCBP PanDDA analysis group deposition -- The PDZ domans of SDCBP in complex with Z291279160

PDB-7gal:
PanDDA analysis group deposition -- Crystal Structure of MAP1LC3B in complex with Z291279160

PDB-7hku:
Group deposition for crystallographic fragment screening of the NS5 RNA-dependent RNA polymerase from Dengue virus serotype 2 -- Crystal structure of the NS5 RNA-dependent RNA polymerase from Dengue virus serotype 2 in complex with Z291279160 (DNV2_NS5A-x0741)

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