|
92J : Summary
Code
|
92J
|
One-letter code
|
X
|
Molecule name
|
N-{2-methyl-5'-(morpholin-4-yl)-6'-[(oxan-4-yl)oxy][3,3'-bipyridin]-5-yl}-3-(trifluoromethyl)benzamide
|
Systematic names
|
|
Formula
|
C28 H29 F3 N4 O4
|
Formal charge
|
0
|
Molecular weight
|
542.549 Da
|
SMILES
|
Type | Program | Version | Descriptor |
SMILES
|
ACDLabs |
12.01 |
c1(ncc(cc1c3cnc(c(N2CCOCC2)c3)OC4CCOCC4)NC(c5cccc(C(F)(F)F)c5)=O)C |
SMILES
|
CACTVS |
3.385 |
Cc1ncc(NC(=O)c2cccc(c2)C(F)(F)F)cc1c3cnc(OC4CCOCC4)c(c3)N5CCOCC5 |
SMILES
|
OpenEye OEToolkits |
2.0.6 |
Cc1c(cc(cn1)NC(=O)c2cccc(c2)C(F)(F)F)c3cc(c(nc3)OC4CCOCC4)N5CCOCC5 |
Canonical SMILES
|
CACTVS |
3.385 |
Cc1ncc(NC(=O)c2cccc(c2)C(F)(F)F)cc1c3cnc(OC4CCOCC4)c(c3)N5CCOCC5 |
Canonical SMILES
|
OpenEye OEToolkits |
2.0.6 |
Cc1c(cc(cn1)NC(=O)c2cccc(c2)C(F)(F)F)c3cc(c(nc3)OC4CCOCC4)N5CCOCC5 |
|
IUPAC InChI | InChI=1S/C28H29F3N4O4/c1-18-24(15-22(17-32-18)34-26(36)19-3-2-4-21(13-19)28(29,30)31)20-14-25(35-7-11-38-12-8-35)27(33-16-20)39-23-5-9-37-10-6-23/h2-4,13-17,23H,5-12H2,1H3,(H,34,36) |
IUPAC InChI key | FYNMINFUAIDIFL-UHFFFAOYSA-N |
|
wwPDB Information |
Atom count
|
68 (39 without Hydrogen)
|
Polymer type
|
Bound ligand
|
Type description
|
NON-POLYMER
|
Type code
|
HETAIN
|
Is modified
|
No
|
Standard parent
|
Not Assigned
|
Defined at
|
2017-03-29
|
Last modified at
|
2017-06-23
|
Status
|
Released
|
Obsoleted
|
Not Assigned
|
|