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K6Y : Summary

Code

K6Y

One-letter code

X

Molecule name

(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

Systematic names

ProgramVersionName
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 2.0.6 9-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

Formula

C24 H22 F N5 O4

Formal charge

0

Molecular weight

463.461 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1(cc(C)on1)C(C)(O)C#Cc2c(cc3c(c2)c5n(C4CC3C4)c(c(n5)C(N)=O)C(=O)NC)F
SMILES CACTVS 3.385 CNC(=O)c1n2C3CC(C3)c4cc(F)c(cc4c2nc1C(N)=O)C#C[C](C)(O)c5cc(C)on5
SMILES OpenEye OEToolkits 2.0.6 Cc1cc(no1)C(C)(C#Cc2cc-3c(cc2F)C4CC(C4)n5c3nc(c5C(=O)NC)C(=O)N)O
Canonical SMILES CACTVS 3.385 CNC(=O)c1n2C3CC(C3)c4cc(F)c(cc4c2nc1C(N)=O)C#C[C@@](C)(O)c5cc(C)on5
Canonical SMILES OpenEye OEToolkits 2.0.6 Cc1cc(no1)[C@@](C)(C#Cc2cc-3c(cc2F)C4CC(C4)n5c3nc(c5C(=O)NC)C(=O)N)O

IUPAC InChI

InChI=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

IUPAC InChI key

GFVXWRXUSFUWQS-QWJLCTJOSA-N
K6Y

wwPDB Information

Atom count

56 (34 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-11-02

Last modified at

2019-08-02

Status

Released

Obsoleted

Not Assigned