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- ChemComp-ULT: 4-[[3-[2-chloranyl-6-(trifluoromethyl)phenyl]-5-(1~{H}-pyrrol-3-y... -

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Basic information

EntryDatabase: PDB chemical components / ID: ULT
NameName: 4-[[3-[2-chloranyl-6-(trifluoromethyl)phenyl]-5-(1~{H}-pyrrol-3-yl)-1,2-oxazol-4-yl]methoxy]benzoic acid
Synonyms: FM156

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Chemical information

Composition
Formula: C22H14ClF3N2O4 / Number of atoms: 46 / Formula weight: 462.806 / Formal charge: 0
Others

7npc

Type: non-polymer / PDB classification: HETAIN / Three letter code: ULT / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7NPC
History
Create componentMar 1, 2021
Initial releaseJun 2, 2021
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 3.385OC(=O)c1ccc(OCc2c(onc2c3c(Cl)cccc3C(F)(F)F)c4c[nH]cc4)cc1
OpenEye OEToolkits 2.0.7c1cc(c(c(c1)Cl)c2c(c(on2)c3cc[nH]c3)COc4ccc(cc4)C(=O)O)C(F)(F)F

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SMILES CANONICAL

CACTVS 3.385OC(=O)c1ccc(OCc2c(onc2c3c(Cl)cccc3C(F)(F)F)c4c[nH]cc4)cc1
OpenEye OEToolkits 2.0.7c1cc(c(c(c1)Cl)c2c(c(on2)c3cc[nH]c3)COc4ccc(cc4)C(=O)O)C(F)(F)F

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InChI

InChI 1.03InChI=1S/C22H14ClF3N2O4/c23-17-3-1-2-16(22(24,25)26)18(17)19-15(20(32-28-19)13-8-9-27-10-13)11-31-14-6-4-12(5-7-14)21(29)30/h1-10,27H,11H2,(H,29,30)

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InChIKey

InChI 1.03NZRBQNXUTCVFCO-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-7npc:
ROR(gamma)t ligand binding domain in complex with allosteric ligand FM156

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