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- ChemComp-OJ2: 1-[2-(2-Hydroxy-ethyl)-phenyl]-3-(3-trifluoromethoxy-phenyl)-urea -

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Basic information

EntryDatabase: PDB chemical components / ID: OJ2
NameName: 1-[2-(2-Hydroxy-ethyl)-phenyl]-3-(3-trifluoromethoxy-phenyl)-urea
Synonyms: 1-[2-(2-hydroxyethyl)phenyl]-3-[3-(trifluoromethyloxy)phenyl]urea

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Chemical information

Composition
Formula: C16H15F3N2O3 / Number of atoms: 39 / Formula weight: 340.297 / Formal charge: 0
Others

6yao

Type: non-polymer / PDB classification: HETAIN / Three letter code: OJ2 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6YAO
History
Create componentMar 13, 2020
Initial releaseOct 14, 2020
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / PubChem / SureChEMBL / 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 3.385OCCc1ccccc1NC(=O)Nc2cccc(OC(F)(F)F)c2
OpenEye OEToolkits 2.0.7c1ccc(c(c1)CCO)NC(=O)Nc2cccc(c2)OC(F)(F)F

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SMILES CANONICAL

CACTVS 3.385OCCc1ccccc1NC(=O)Nc2cccc(OC(F)(F)F)c2
OpenEye OEToolkits 2.0.7c1ccc(c(c1)CCO)NC(=O)Nc2cccc(c2)OC(F)(F)F

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InChI

InChI 1.03InChI=1S/C16H15F3N2O3/c17-16(18,19)24-13-6-3-5-12(10-13)20-15(23)21-14-7-2-1-4-11(14)8-9-22/h1-7,10,22H,8-9H2,(H2,20,21,23)

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InChIKey

InChI 1.03QYTRNJRTLNCHSJ-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-6yao:
Crystal structure of ZmCKO4a in complex with inhibitor 1-[2-(2-Hydroxy-ethyl)-phenyl]-3-(3-trifluoromethoxy-phenyl)-urea

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