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- ChemComp-K6Y: (5s,7s)-9-fluoro-10-[(3R)-3-hydroxy-3-(5-methyl-1,2-oxazol-3-yl)b... -

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Basic information

EntryDatabase: PDB chemical components / ID: K6Y
NameName: (5s,7s)-9-fluoro-10-[(3R)-3-hydroxy-3-(5-methyl-1,2-oxazol-3-yl)but-1-yn-1-yl]-N~3~-methyl-6,7-dihydro-5H-5,7-methanoimidazo[2,1-a][2]benzazepine-2,3-dicarboxamide

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Chemical information

Composition
Formula: C24H22FN5O4 / Number of atoms: 56 / Formula weight: 463.461 / Formal charge: 0
Others

6myn

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: K6Y / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6MYN
History
Create componentNov 2, 2018
Initial releaseAug 7, 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 12.01c1(cc(C)on1)C(C)(O)C#Cc2c(cc3c(c2)c5n(C4CC3C4)c(c(n5)C(N)=O)C(=O)NC)F
CACTVS 3.385CNC(=O)c1n2C3CC(C3)c4cc(F)c(cc4c2nc1C(N)=O)C#C[C](C)(O)c5cc(C)on5
OpenEye OEToolkits 2.0.6Cc1cc(no1)C(C)(C#Cc2cc-3c(cc2F)C4CC(C4)n5c3nc(c5C(=O)NC)C(=O)N)O

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SMILES CANONICAL

CACTVS 3.385CNC(=O)c1n2C3CC(C3)c4cc(F)c(cc4c2nc1C(N)=O)C#C[C@@](C)(O)c5cc(C)on5
OpenEye OEToolkits 2.0.6Cc1cc(no1)[C@@](C)(C#Cc2cc-3c(cc2F)C4CC(C4)n5c3nc(c5C(=O)NC)C(=O)N)O

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InChI

InChI 1.03InChI=1S/C24H22FN5O4/c1-11-6-18(29-34-11)24(2,33)5-4-12-9-16-15(10-17(12)25)13-7-14(8-13)30-20(23(32)27-3)19(21(26)31)28-22(16)30/h6,9-10,13-14,33H,7-8H2,1-3H3,(H2,26,31)(H,27,32)/t13-,14+,24-/m1/s1

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InChIKey

InChI 1.03GFVXWRXUSFUWQS-QWJLCTJOSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(5s,7s)-9-fluoro-10-[(3R)-3-hydroxy-3-(5-methyl-1,2-oxazol-3-yl)but-1-yn-1-yl]-N~3~-methyl-6,7-dihydro-5H-5,7-methanoimidazo[2,1-a][2]benzazepine-2,3-dicarboxamide
OpenEye OEToolkits 2.0.69-fluoranyl-~{N}3-methyl-10-[(3~{R})-3-(5-methyl-1,2-oxazol-3-yl)-3-oxidanyl-but-1-ynyl]-5,6,7,12-tetrahydro-5,7-methanobenzo[c]imidazo[1,2-a]azepine-2,3-dicarboxamide

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PDB entries

Showing all 1 items

PDB-6myn:
Crystal structure of murine NF-kappaB inducing kinase (NIK) bound to inhibitor R7

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