![spacer](http://www.ebi.ac.uk/inc/images/spacer.gif) |
NIH : Summary
Code ![](/pdbe/static/images/help.png)
|
NIH
|
One-letter code ![](/pdbe/static/images/help.png)
|
X
|
Molecule name ![](/pdbe/static/images/help.png)
|
2-{[3,5-BIS(TRIFLUOROMETHYL)BENZYL]AMINO}-N-HYDROXY-6-OXO-1,6-DIHYDROPYRIMIDINE-5-CARBOXAMIDE
|
Systematic names ![](/pdbe/static/images/help.png)
|
|
Formula ![](/pdbe/static/images/help.png)
|
C14 H10 F6 N4 O3
|
Formal charge ![](/pdbe/static/images/help.png)
|
0
|
Molecular weight ![](/pdbe/static/images/help.png)
|
396.245 Da
|
SMILES ![](/pdbe/static/images/help.png)
|
Type | Program | Version | Descriptor |
SMILES
|
ACDLabs |
10.04 |
FC(F)(F)c1cc(cc(c1)C(F)(F)F)CNC2=NC=C(C(=O)N2)C(=O)NO |
SMILES
|
CACTVS |
3.341 |
ONC(=O)C1=CN=C(NCc2cc(cc(c2)C(F)(F)F)C(F)(F)F)NC1=O |
SMILES
|
OpenEye OEToolkits |
1.5.0 |
c1c(cc(cc1C(F)(F)F)C(F)(F)F)CNC2=NC=C(C(=O)N2)C(=O)NO |
Canonical SMILES
|
CACTVS |
3.341 |
ONC(=O)C1=CN=C(NCc2cc(cc(c2)C(F)(F)F)C(F)(F)F)NC1=O |
Canonical SMILES
|
OpenEye OEToolkits |
1.5.0 |
c1c(cc(cc1C(F)(F)F)C(F)(F)F)CNC2=NC=C(C(=O)N2)C(=O)NO |
|
IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C14H10F6N4O3/c15-13(16,17)7-1-6(2-8(3-7)14(18,19)20)4-21-12-22-5-9(10(25)23-12)11(26)24-27/h1-3,5,27H,4H2,(H,24,26)(H2,21,22,23,25) |
IUPAC InChI key ![](/pdbe/static/images/help.png) | FNNKXGWDBVPDKY-UHFFFAOYSA-N |
|
wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
|
37 (27 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)
|
2005-10-17
|
Last modified at ![](/pdbe/static/images/help.png)
|
2020-06-17
|
Status ![](/pdbe/static/images/help.png)
|
Released
|
Obsoleted ![](/pdbe/static/images/help.png)
|
Not Assigned
|
|