|
Explore the latest updates on our new PDBe-KB ligand pages, now with PDBeChem functionality and many more features.
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
|
|
Formula
|
C24 H22 F N5 O4
|
Formal charge
|
0
|
Molecular weight
|
463.461 Da
|
SMILES
|
Type | Program | Version | Descriptor |
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 |
|
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
|
|