|
OZS : Summary
Code
|
OZS
|
One-letter code
|
X
|
Molecule name
|
N-[(E)-3-[(2R,3S,4R,5R)-3,4-dihydroxy-5-[4-(trifluoromethyl)imidazol-1-yl]oxolan-2-yl]prop-2-enyl]-2,3-dihydroxy-5-nitro-benzamide
|
Systematic names
|
|
Formula
|
C18 H17 F3 N4 O8
|
Formal charge
|
0
|
Molecular weight
|
474.345 Da
|
SMILES
|
Type | Program | Version | Descriptor |
SMILES
|
ACDLabs |
12.01 |
[O-][N+](=O)c1cc(c(O)c(O)c1)C(=O)NC/C=C/C3OC(n2cnc(c2)C(F)(F)F)C(O)C3O |
SMILES
|
CACTVS |
3.370 |
O[CH]1[CH](O)[CH](O[CH]1C=CCNC(=O)c2cc(cc(O)c2O)[N+]([O-])=O)n3cnc(c3)C(F)(F)F |
SMILES
|
OpenEye OEToolkits |
1.7.0 |
c1c(cc(c(c1C(=O)NCC=CC2C(C(C(O2)n3cc(nc3)C(F)(F)F)O)O)O)O)[N+](=O)[O-] |
Canonical SMILES
|
CACTVS |
3.370 |
O[C@H]1[C@@H](O)[C@@H](O[C@@H]1\C=C\CNC(=O)c2cc(cc(O)c2O)[N+]([O-])=O)n3cnc(c3)C(F)(F)F |
Canonical SMILES
|
OpenEye OEToolkits |
1.7.0 |
c1c(cc(c(c1C(=O)NC/C=C/[C@@H]2[C@H]([C@H]([C@@H](O2)n3cc(nc3)C(F)(F)F)O)O)O)O)[N+](=O)[O-] |
|
IUPAC InChI | InChI=1S/C18H17F3N4O8/c19-18(20,21)12-6-24(7-23-12)17-15(29)14(28)11(33-17)2-1-3-22-16(30)9-4-8(25(31)32)5-10(26)13(9)27/h1-2,4-7,11,14-15,17,26-29H,3H2,(H,22,30)/b2-1+/t11-,14-,15-,17-/m1/s1 |
IUPAC InChI key | VZQNYKXXPHSQLJ-LWULHLCXSA-N |
|
wwPDB Information |
Atom count
|
50 (33 without Hydrogen)
|
Polymer type
|
Bound ligand
|
Type description
|
NON-POLYMER
|
Type code
|
HETAIN
|
Is modified
|
No
|
Standard parent
|
Not Assigned
|
Defined at
|
2010-10-10
|
Last modified at
|
2011-06-04
|
Status
|
Released
|
Obsoleted
|
Not Assigned
|
|