|
X57 : Summary
Code
|
X57
|
One-letter code
|
X
|
Molecule name
|
(2R)-({[(3R,6S)-6-carbamoyl-1-formyl-4-methyl-1,2,3,6-tetrahydropyridin-3-yl]amino}oxy)(fluoro)acetic acid
|
Systematic names
|
|
Formula
|
C10 H14 F N3 O5
|
Formal charge
|
0
|
Molecular weight
|
275.234 Da
|
SMILES
|
Type | Program | Version | Descriptor |
SMILES
|
ACDLabs |
12.01 |
O=C(C1C=C(C)C(NOC(C(=O)O)F)CN1C=O)N |
SMILES
|
CACTVS |
3.385 |
CC1=C[CH](N(C[CH]1NO[CH](F)C(O)=O)C=O)C(N)=O |
SMILES
|
OpenEye OEToolkits |
2.0.7 |
CC1=CC(N(CC1NOC(C(=O)O)F)C=O)C(=O)N |
Canonical SMILES
|
CACTVS |
3.385 |
CC1=C[C@H](N(C[C@@H]1NO[C@H](F)C(O)=O)C=O)C(N)=O |
Canonical SMILES
|
OpenEye OEToolkits |
2.0.7 |
CC1=C[C@H](N(C[C@@H]1NO[C@@H](C(=O)O)F)C=O)C(=O)N |
|
IUPAC InChI | InChI=1S/C10H14FN3O5/c1-5-2-7(9(12)16)14(4-15)3-6(5)13-19-8(11)10(17)18/h2,4,6-8,13H,3H2,1H3,(H2,12,16)(H,17,18)/t6-,7-,8-/m0/s1 |
IUPAC InChI key | NOCLDVJNWBTORY-FXQIFTODSA-N |
|
wwPDB Information |
Atom count
|
33 (19 without Hydrogen)
|
Polymer type
|
Bound ligand
|
Type description
|
non-polymer
|
Type code
|
HETAIN
|
Is modified
|
No
|
Standard parent
|
Not Assigned
|
Defined at
|
2020-01-13
|
Last modified at
|
2020-08-21
|
Status
|
Released
|
Obsoleted
|
Not Assigned
|
|