|
0FX : Summary
Code
|
0FX
|
One-letter code
|
X
|
Molecule name
|
dTDP-4-amino-4,6-dideoxyglucose
|
Systematic names
|
|
Formula
|
C16 H27 N3 O14 P2
|
Formal charge
|
0
|
Molecular weight
|
547.345 Da
|
SMILES
|
Type | Program | Version | Descriptor |
SMILES
|
ACDLabs |
12.01 |
O=C1C(=CN(C(=O)N1)C2OC(C(O)C2)COP(=O)(OP(=O)(OC3OC(C(N)C(O)C3O)C)O)O)C |
SMILES
|
CACTVS |
3.370 |
C[CH]1O[CH](O[P](O)(=O)O[P](O)(=O)OC[CH]2O[CH](C[CH]2O)N3C=C(C)C(=O)NC3=O)[CH](O)[CH](O)[CH]1N |
SMILES
|
OpenEye OEToolkits |
1.7.6 |
CC1C(C(C(C(O1)OP(=O)(O)OP(=O)(O)OCC2C(CC(O2)N3C=C(C(=O)NC3=O)C)O)O)O)N |
Canonical SMILES
|
CACTVS |
3.370 |
C[C@H]1O[C@H](O[P](O)(=O)O[P](O)(=O)OC[C@H]2O[C@H](C[C@@H]2O)N3C=C(C)C(=O)NC3=O)[C@H](O)[C@@H](O)[C@@H]1N |
Canonical SMILES
|
OpenEye OEToolkits |
1.7.6 |
C[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)C)O)O)O)N |
|
IUPAC InChI | InChI=1S/C16H27N3O14P2/c1-6-4-19(16(24)18-14(6)23)10-3-8(20)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)12(21)11(17)7(2)30-15/h4,7-13,15,20-22H,3,5,17H2,1-2H3,(H,25,26)(H,27,28)(H,18,23,24)/t7-,8+,9-,10-,11-,12+,13-,15-/m1/s1 |
IUPAC InChI key | UIVJXHWSIFBBCY-LPGAPTBISA-N |
|
wwPDB Information |
Atom count
|
62 (35 without Hydrogen)
|
Polymer type
|
Bound ligand
|
Type description
|
NON-POLYMER
|
Type code
|
HETAIN
|
Is modified
|
No
|
Standard parent
|
Not Assigned
|
Defined at
|
2012-01-04
|
Last modified at
|
2012-01-20
|
Status
|
Released
|
Obsoleted
|
Not Assigned
|
|