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- ChemComp-OQM: 2-[5,7-dimethyl-2-(pyridin-3-yl)[1,2,4]triazolo[1,5-a]pyrimidin-6... -

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Basic information

EntryDatabase: PDB chemical components / ID: OQM
NameName: 2-[5,7-dimethyl-2-(pyridin-3-yl)[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-[3-(trifluoromethyl)phenyl]acetamide

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Chemical information

Composition
Formula: C21H17F3N6O / Number of atoms: 48 / Formula weight: 426.394 / Formal charge: 0
Others

6pmb

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: OQM / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6PMB
History
Create componentJul 2, 2019
Initial releaseFeb 26, 2020
External linksUniChem / ChemSpider / PubChem / 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

ACDLabs 12.01c3(c1cnccc1)nc2nc(c(c(C)n2n3)CC(=O)Nc4cc(ccc4)C(F)(F)F)C
CACTVS 3.385Cc1nc2nc(nn2c(C)c1CC(=O)Nc3cccc(c3)C(F)(F)F)c4cccnc4
OpenEye OEToolkits 2.0.7Cc1c(c(n2c(n1)nc(n2)c3cccnc3)C)CC(=O)Nc4cccc(c4)C(F)(F)F

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SMILES CANONICAL

CACTVS 3.385Cc1nc2nc(nn2c(C)c1CC(=O)Nc3cccc(c3)C(F)(F)F)c4cccnc4
OpenEye OEToolkits 2.0.7Cc1c(c(n2c(n1)nc(n2)c3cccnc3)C)CC(=O)Nc4cccc(c4)C(F)(F)F

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InChI

InChI 1.03InChI=1S/C21H17F3N6O/c1-12-17(10-18(31)27-16-7-3-6-15(9-16)21(22,23)24)13(2)30-20(26-12)28-19(29-30)14-5-4-8-25-11-14/h3-9,11H,10H2,1-2H3,(H,27,31)

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InChIKey

InChI 1.03MTJCWZPTCSKXKK-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-[5,7-dimethyl-2-(pyridin-3-yl)[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
OpenEye OEToolkits 2.0.72-(5,7-dimethyl-2-pyridin-3-yl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-~{N}-[3-(trifluoromethyl)phenyl]ethanamide

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PDB entries

Showing all 1 items

PDB-6pmb:
TRK-A IN COMPLEX WITH LIGAND 1a

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