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- ChemComp-U7D: 1-(4-methylpyridin-2-yl)-3-[3-(trifluoromethyl)phenyl]thiourea -

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Basic information

EntryDatabase: PDB chemical components / ID: U7D
NameName: 1-(4-methylpyridin-2-yl)-3-[3-(trifluoromethyl)phenyl]thiourea
Synonyms: CHEMBL2134995

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Chemical information

Composition
Formula: C14H12F3N3S / Number of atoms: 33 / Formula weight: 311.325 / Formal charge: 0
Others

8w8r

Type: non-polymer / PDB classification: HETAIN / Three letter code: U7D / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8W8R
History
Create componentSep 7, 2023
Initial releaseJan 3, 2024
External linksUniChem / ChemSpider / ChEMBL / PubChem / 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 3.385Cc1ccnc(NC(=S)Nc2cccc(c2)C(F)(F)F)c1
OpenEye OEToolkits 2.0.7Cc1ccnc(c1)NC(=S)Nc2cccc(c2)C(F)(F)F

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SMILES CANONICAL

CACTVS 3.385Cc1ccnc(NC(=S)Nc2cccc(c2)C(F)(F)F)c1
OpenEye OEToolkits 2.0.7Cc1ccnc(c1)NC(=S)Nc2cccc(c2)C(F)(F)F

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InChI

InChI 1.06InChI=1S/C14H12F3N3S/c1-9-5-6-18-12(7-9)20-13(21)19-11-4-2-3-10(8-11)14(15,16)17/h2-8H,1H3,(H2,18,19,20,21)

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InChIKey

InChI 1.06FSUJUFLZGYFLEM-UHFFFAOYSA-N

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PDB entries

Showing all 2 items

PDB-8w8r:
Cryo-EM structure of the AA-14-bound GPR101-Gs complex

PDB-8w8s:
Cryo-EM structure of the AA14-bound GPR101 complex

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