 |
827 : Summary
Code 
|
827
|
One-letter code 
|
X
|
Molecule name 
|
(1R,2S,3S,4R,6S)-4,6-diamino-3-{[3-deoxy-4-C-methyl-3-(methylamino)-beta-L-arabinopyranosyl]oxy}-2-hydroxycyclohexyl 2-amino-2-deoxy-alpha-D-glucopyranoside
|
Systematic names 
|
|
Formula 
|
C19 H38 N4 O10
|
Formal charge 
|
0
|
Molecular weight 
|
482.526 Da
|
SMILES 
|
Type | Program | Version | Descriptor |
SMILES
|
ACDLabs |
12.01 |
C1(C(C(O)C(C(CO)O1)O)N)OC2C(N)CC(C(C2O)OC3OCC(O)(C)C(C3O)NC)N |
SMILES
|
CACTVS |
3.385 |
CN[CH]1[CH](O)[CH](OC[C]1(C)O)O[CH]2[CH](N)C[CH](N)[CH](O[CH]3O[CH](CO)[CH](O)[CH](O)[CH]3N)[CH]2O |
SMILES
|
OpenEye OEToolkits |
2.0.6 |
CC1(COC(C(C1NC)O)OC2C(CC(C(C2O)OC3C(C(C(C(O3)CO)O)O)N)N)N)O |
Canonical SMILES
|
CACTVS |
3.385 |
CN[C@@H]1[C@@H](O)[C@H](OC[C@]1(C)O)O[C@H]2[C@H](N)C[C@H](N)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3N)[C@@H]2O |
Canonical SMILES
|
OpenEye OEToolkits |
2.0.6 |
C[C@@]1(CO[C@@H]([C@@H]([C@H]1NC)O)O[C@H]2[C@@H](C[C@@H]([C@H]([C@@H]2O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)N)N)N)O |
|
IUPAC InChI  | InChI=1S/C19H38N4O10/c1-19(29)5-30-18(13(28)16(19)23-2)33-15-7(21)3-6(20)14(12(15)27)32-17-9(22)11(26)10(25)8(4-24)31-17/h6-18,23-29H,3-5,20-22H2,1-2H3/t6-,7+,8+,9+,10+,11+,12-,13+,14+,15-,16+,17+,18+,19-/m0/s1 |
IUPAC InChI key  | HFLKNINDVFJPQT-ZFAMMYHGSA-N |
|
wwPDB Information |
Atom count 
|
71 (33 without Hydrogen)
|
Polymer type 
|
Bound ligand
|
Type description 
|
NON-POLYMER
|
Type code 
|
HETAIN
|
Is modified 
|
No
|
Standard parent 
|
Not Assigned
|
Defined at 
|
2016-12-15
|
Last modified at 
|
2017-10-27
|
Status 
|
Released
|
Obsoleted 
|
Not Assigned
|
|