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- ChemComp-SLK: ~{N}-[3-[(3~{R},6~{R})-5-azanyl-3,6-dimethyl-6-(trifluoromethyl)-... -

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Basic information

EntryDatabase: PDB chemical components / ID: SLK
NameName: ~{N}-[3-[(3~{R},6~{R})-5-azanyl-3,6-dimethyl-6-(trifluoromethyl)-2~{H}-1,4-oxazin-3-yl]-4-fluoranyl-phenyl]-5-cyano-3-methyl-pyridine-2-carboxamide

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Chemical information

Composition
Formula: C21H19F4N5O2 / Number of atoms: 51 / Formula weight: 449.401 / Formal charge: 0
Others

7b1q

Type: non-polymer / PDB classification: HETAIN / Three letter code: SLK / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7B1Q
History
Create componentNov 25, 2020
Initial releaseApr 28, 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 3.385Cc1cc(cnc1C(=O)Nc2ccc(F)c(c2)[C]3(C)CO[C](C)(C(=N3)N)C(F)(F)F)C#N
OpenEye OEToolkits 2.0.7Cc1cc(cnc1C(=O)Nc2ccc(c(c2)C3(COC(C(=N3)N)(C)C(F)(F)F)C)F)C#N

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SMILES CANONICAL

CACTVS 3.385Cc1cc(cnc1C(=O)Nc2ccc(F)c(c2)[C@]3(C)CO[C@](C)(C(=N3)N)C(F)(F)F)C#N
OpenEye OEToolkits 2.0.7Cc1cc(cnc1C(=O)Nc2ccc(c(c2)[C@@]3(CO[C@@](C(=N3)N)(C)C(F)(F)F)C)F)C#N

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InChI

InChI 1.03InChI=1S/C21H19F4N5O2/c1-11-6-12(8-26)9-28-16(11)17(31)29-13-4-5-15(22)14(7-13)19(2)10-32-20(3,18(27)30-19)21(23,24)25/h4-7,9H,10H2,1-3H3,(H2,27,30)(H,29,31)/t19-,20+/m0/s1

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InChIKey

InChI 1.03BQFHTVUWPJXLOW-VQTJNVASSA-N

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PDB entries

Showing all 1 items

PDB-7b1q:
Crystal Structure of Human BACE-1 in Complex with Compound NB-360 (compound 54)

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