 |
AF1 : Summary
Code 
|
AF1
|
One-letter code
|
X
|
Molecule name
|
4,6-dideoxy-4-{[(1S,4S,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}-beta-D-glucopyranose
|
Synonyms
|
4,6-dideoxy-4-{[(1S,4S,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}-beta-D-glucose
4,6-dideoxy-4-{[(1S,4S,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}-D-glucose
4,6-dideoxy-4-{[(1S,4S,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}-glucose
|
Systematic names
|
|
Formula
|
C13 H23 N O8
|
Formal charge
|
0
|
Molecular weight
|
321.324 Da
|
SMILES
|
| Type | Program | Version | Descriptor |
|---|
|
SMILES
|
ACDLabs |
10.04 |
OC2C(NC1C=C(CO)C(O)C(O)C1O)C(OC(O)C2O)C |
|
SMILES
|
CACTVS |
3.341 |
C[CH]1O[CH](O)[CH](O)[CH](O)[CH]1N[CH]2C=C(CO)[CH](O)[CH](O)[CH]2O |
|
SMILES
|
OpenEye OEToolkits |
1.5.0 |
CC1C(C(C(C(O1)O)O)O)NC2C=C(C(C(C2O)O)O)CO |
|
Canonical SMILES
|
CACTVS |
3.341 |
C[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1N[C@H]2C=C(CO)[C@H](O)[C@H](O)[C@H]2O |
|
Canonical SMILES
|
OpenEye OEToolkits |
1.5.0 |
CC1[C@H]([C@@H]([C@H]([C@@H](O1)O)O)O)N[C@H]2C=C(C([C@@H]([C@H]2O)O)O)CO |
|
IUPAC InChI | InChI=1S/C13H23NO8/c1-4-7(10(18)12(20)13(21)22-4)14-6-2-5(3-15)8(16)11(19)9(6)17/h2,4,6-21H,3H2,1H3/t4-,6+,7-,8?,9+,10+,11+,12-,13-/m1/s1 |
IUPAC InChI key | RBZIIHWPZWOIDU-MKXIPYFISA-N |
|
wwPDB Information |
Atom count
|
45 (22 without Hydrogen)
|
Polymer type
|
Saccharide
|
Type description
|
D-saccharide, beta linking
|
Type code
|
ATOMS
|
Is modified
|
No
|
Standard parent
|
Not Assigned
|
Defined at
|
1999-07-08
|
Last modified at
|
2020-07-17
|
Status
|
Released
|
Obsoleted
|
Not Assigned
|
|
Protein Data Bank 
