![spacer](http://www.ebi.ac.uk/inc/images/spacer.gif) |
IJS : Summary
Code ![](/pdbe/static/images/help.png)
|
IJS
|
One-letter code ![](/pdbe/static/images/help.png)
|
X
|
Molecule name ![](/pdbe/static/images/help.png)
|
(3~{R},5~{R})-3-[2-[[methyl(prop-2-ynyl)amino]methyl]-1,3-thiazol-4-yl]-5-[3-[2-nitro-4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
|
Systematic names ![](/pdbe/static/images/help.png)
|
|
Formula ![](/pdbe/static/images/help.png)
|
C21 H19 F3 N6 O4 S
|
Formal charge ![](/pdbe/static/images/help.png)
|
0
|
Molecular weight ![](/pdbe/static/images/help.png)
|
508.474 Da
|
SMILES ![](/pdbe/static/images/help.png)
|
Type | Program | Version | Descriptor |
SMILES
|
CACTVS |
3.385 |
CN(CC#C)Cc1scc(n1)[C]2(O)CN[CH](C2)c3onc(n3)c4ccc(cc4[N](=O)=O)C(F)(F)F |
SMILES
|
OpenEye OEToolkits |
2.0.7 |
CN(CC#C)Cc1nc(cs1)C2(CC(NC2)c3nc(no3)c4ccc(cc4N(=O)=O)C(F)(F)F)O |
Canonical SMILES
|
CACTVS |
3.385 |
CN(CC#C)Cc1scc(n1)[C@]2(O)CN[C@H](C2)c3onc(n3)c4ccc(cc4[N](=O)=O)C(F)(F)F |
Canonical SMILES
|
OpenEye OEToolkits |
2.0.7 |
CN(CC#C)Cc1nc(cs1)[C@]2(C[C@@H](NC2)c3nc(no3)c4ccc(cc4N(=O)=O)C(F)(F)F)O |
|
IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C21H19F3N6O4S/c1-3-6-29(2)9-17-26-16(10-35-17)20(31)8-14(25-11-20)19-27-18(28-34-19)13-5-4-12(21(22,23)24)7-15(13)30(32)33/h1,4-5,7,10,14,25,31H,6,8-9,11H2,2H3/t14-,20-/m1/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | COBDFCAWUNRFOD-JLTOFOAXSA-N |
|
wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
|
54 (35 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)
|
2023-08-01
|
Last modified at ![](/pdbe/static/images/help.png)
|
2024-08-02
|
Status ![](/pdbe/static/images/help.png)
|
Released
|
Obsoleted ![](/pdbe/static/images/help.png)
|
Not Assigned
|
|