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- ChemComp-OOJ: N-(5-{[(7-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl)methyl]sulf... -

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Basic information

EntryDatabase: PDB chemical components / ID: OOJ
NameName: N-(5-{[(7-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl)methyl]sulfanyl}-1,3,4-thiadiazol-2-yl)-N'-[3-(trifluoromethyl)phenyl]urea

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Chemical information

Composition
Formula: C20H15F3N6O2S2 / Number of atoms: 48 / Formula weight: 492.497 / Formal charge: 0
Others

6pl1

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: OOJ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6PL1
History
Create componentJul 2, 2019
Initial releaseOct 9, 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

ACDLabs 12.01C(F)(F)(c4cc(NC(Nc3nnc(SCC=2N=C1C=CC(C)=CN1C(=O)C=2)s3)=O)ccc4)F
CACTVS 3.385CC1=CN2C(=O)C=C(CSc3sc(NC(=O)Nc4cccc(c4)C(F)(F)F)nn3)N=C2C=C1
OpenEye OEToolkits 2.0.7CC1=CN2C(=NC(=CC2=O)CSc3nnc(s3)NC(=O)Nc4cccc(c4)C(F)(F)F)C=C1

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SMILES CANONICAL

CACTVS 3.385CC1=CN2C(=O)C=C(CSc3sc(NC(=O)Nc4cccc(c4)C(F)(F)F)nn3)N=C2C=C1
OpenEye OEToolkits 2.0.7CC1=CN2C(=NC(=CC2=O)CSc3nnc(s3)NC(=O)Nc4cccc(c4)C(F)(F)F)C=C1

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InChI

InChI 1.03InChI=1S/C20H15F3N6O2S2/c1-11-5-6-15-24-14(8-16(30)29(15)9-11)10-32-19-28-27-18(33-19)26-17(31)25-13-4-2-3-12(7-13)20(21,22)23/h2-9H,10H2,1H3,(H2,25,26,27,31)

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InChIKey

InChI 1.03OQDBRNRNKHKMSL-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-(5-{[(7-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl)methyl]sulfanyl}-1,3,4-thiadiazol-2-yl)-N'-[3-(trifluoromethyl)phenyl]urea
OpenEye OEToolkits 2.0.71-[5-[(7-methyl-4-oxidanylidene-pyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]urea

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PDB entries

Showing all 1 items

PDB-6pl1:
TRK-A IN COMPLEX WITH LIGAND 1B

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