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- ChemComp-L3E: 4-[(~{E})-[3-[2-chloranyl-6-(trifluoromethyl)phenyl]-5-(1~{H}-pyr... -

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Basic information

EntryDatabase: PDB chemical components / ID: L3E
NameName: 4-[(~{E})-[3-[2-chloranyl-6-(trifluoromethyl)phenyl]-5-(1~{H}-pyrrol-3-yl)-1,2-oxazol-4-yl]methylideneamino]benzoic acid

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Chemical information

Composition
Formula: C22H13ClF3N3O3 / Number of atoms: 45 / Formula weight: 459.805 / Formal charge: 0
Others

6sal

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: L3E / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6SAL
History
Create componentJul 17, 2019
Initial releaseDec 25, 2019
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(cc1)N=Cc2c(onc2c3c(Cl)cccc3C(F)(F)F)c4c[nH]cc4
OpenEye OEToolkits 2.0.7c1cc(c(c(c1)Cl)c2c(c(on2)c3cc[nH]c3)C=Nc4ccc(cc4)C(=O)O)C(F)(F)F

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SMILES CANONICAL

CACTVS 3.385OC(=O)c1ccc(cc1)N=Cc2c(onc2c3c(Cl)cccc3C(F)(F)F)c4c[nH]cc4
OpenEye OEToolkits 2.0.7c1cc(c(c(c1)Cl)c2c(c(on2)c3cc[nH]c3)/C=N/c4ccc(cc4)C(=O)O)C(F)(F)F

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InChI

InChI 1.03InChI=1S/C22H13ClF3N3O3/c23-17-3-1-2-16(22(24,25)26)18(17)19-15(20(32-29-19)13-8-9-27-10-13)11-28-14-6-4-12(5-7-14)21(30)31/h1-11,27H,(H,30,31)/b28-11+

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InChIKey

InChI 1.03LJVOVLBKDUEQOP-IPBVOBEMSA-N

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PDB entries

Showing all 5 items

PDB-6sal:
ROR(gamma)t ligand binding domain in complex with allosteric ligand FM26

PDB-6t4g:
ROR(gamma)t ligand binding domain in complex with cholesterol and allosteric ligand FM26

PDB-6t4j:
ROR(gamma)t ligand binding domain in complex with desmosterol and allosteric ligand FM26

PDB-6t4t:
ROR(gamma)t ligand binding domain in complex with 20-alpha-hydroxycholesterol and allosteric ligand FM26

PDB-6t4x:
ROR(gamma)t ligand binding domain in complex with 25-hydroxycholesterol and allosteric ligand FM26

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