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- ChemComp-5N9: ~{N}-[[2-(3-chloranyl-4-propan-2-yloxy-phenyl)pyrimidin-5-yl]meth... -

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Basic information

EntryDatabase: PDB chemical components / ID: 5N9
NameName: ~{N}-[[2-(3-chloranyl-4-propan-2-yloxy-phenyl)pyrimidin-5-yl]methyl]-2-(trifluoromethyl)pyridin-4-amine

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Chemical information

Composition
Formula: C20H18ClF3N4O / Number of atoms: 47 / Formula weight: 422.831 / Formal charge: 0
Others

7p4u

Type: non-polymer / PDB classification: HETAIN / Three letter code: 5N9 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7P4U
History
Create componentJul 13, 2021
Initial releaseJul 27, 2022
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 3.385CC(C)Oc1ccc(cc1Cl)c2ncc(CNc3ccnc(c3)C(F)(F)F)cn2
OpenEye OEToolkits 2.0.7CC(C)Oc1ccc(cc1Cl)c2ncc(cn2)CNc3ccnc(c3)C(F)(F)F

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SMILES CANONICAL

CACTVS 3.385CC(C)Oc1ccc(cc1Cl)c2ncc(CNc3ccnc(c3)C(F)(F)F)cn2
OpenEye OEToolkits 2.0.7CC(C)Oc1ccc(cc1Cl)c2ncc(cn2)CNc3ccnc(c3)C(F)(F)F

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InChI

InChI 1.03InChI=1S/C20H18ClF3N4O/c1-12(2)29-17-4-3-14(7-16(17)21)19-27-10-13(11-28-19)9-26-15-5-6-25-18(8-15)20(22,23)24/h3-8,10-12H,9H2,1-2H3,(H,25,26)

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InChIKey

InChI 1.03FGUVKWPOHXVGKT-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-7p4u:
Crystal structure of PqsR (MvfR) ligand-binding domain in complex with 3-PYRIDIN-4-YL-2,4-DIHYDRO-INDENO[1,2-.C.]PYRAZOLE

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