![spacer](http://www.ebi.ac.uk/inc/images/spacer.gif) |
WJ9 : Summary
Code ![](/pdbe/static/images/help.png)
|
WJ9
|
One-letter code ![](/pdbe/static/images/help.png)
|
X
|
Molecule name ![](/pdbe/static/images/help.png)
|
(3~{S})-~{N}-[4-methyl-3-[2-morpholin-4-yl-6-[[(2~{R})-1-oxidanylpropan-2-yl]amino]pyridin-4-yl]phenyl]-3-[2,2,2-tris(fluoranyl)ethyl]pyrrolidine-1-carboxamide
|
Systematic names ![](/pdbe/static/images/help.png)
|
|
Formula ![](/pdbe/static/images/help.png)
|
C26 H34 F3 N5 O3
|
Formal charge ![](/pdbe/static/images/help.png)
|
0
|
Molecular weight ![](/pdbe/static/images/help.png)
|
521.575 Da
|
SMILES ![](/pdbe/static/images/help.png)
|
Type | Program | Version | Descriptor |
SMILES
|
CACTVS |
3.385 |
C[CH](CO)Nc1cc(cc(n1)N2CCOCC2)c3cc(NC(=O)N4CC[CH](C4)CC(F)(F)F)ccc3C |
SMILES
|
OpenEye OEToolkits |
2.0.7 |
Cc1ccc(cc1c2cc(nc(c2)N3CCOCC3)NC(C)CO)NC(=O)N4CCC(C4)CC(F)(F)F |
Canonical SMILES
|
CACTVS |
3.385 |
C[C@H](CO)Nc1cc(cc(n1)N2CCOCC2)c3cc(NC(=O)N4CC[C@H](C4)CC(F)(F)F)ccc3C |
Canonical SMILES
|
OpenEye OEToolkits |
2.0.7 |
Cc1ccc(cc1c2cc(nc(c2)N3CCOCC3)N[C@H](C)CO)NC(=O)N4CC[C@H](C4)CC(F)(F)F |
|
IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C26H34F3N5O3/c1-17-3-4-21(31-25(36)34-6-5-19(15-34)14-26(27,28)29)13-22(17)20-11-23(30-18(2)16-35)32-24(12-20)33-7-9-37-10-8-33/h3-4,11-13,18-19,35H,5-10,14-16H2,1-2H3,(H,30,32)(H,31,36)/t18-,19+/m1/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | GZMYLSJUNSCMTD-MOPGFXCFSA-N |
|
wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
|
71 (37 without Hydrogen)
|
Polymer type ![](/pdbe/static/images/help.png)
|
Bound ligand
|
Type description ![](/pdbe/static/images/help.png)
|
non-polymer
|
Type code ![](/pdbe/static/images/help.png)
|
HETAIN
|
Is modified ![](/pdbe/static/images/help.png)
|
No
|
Standard parent ![](/pdbe/static/images/help.png)
|
Not Assigned
|
Defined at ![](/pdbe/static/images/help.png)
|
2023-10-05
|
Last modified at ![](/pdbe/static/images/help.png)
|
2024-01-19
|
Status ![](/pdbe/static/images/help.png)
|
Released
|
Obsoleted ![](/pdbe/static/images/help.png)
|
Not Assigned
|
|