 |
KXN : Summary
Code 
|
KXN
|
One-letter code 
|
X
|
Molecule name 
|
(2R,3S)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol
|
Systematic names 
|
|
Formula 
|
C15 H14 O6
|
Formal charge 
|
0
|
Molecular weight 
|
290.268 Da
|
SMILES 
|
Type | Program | Version | Descriptor |
SMILES
|
ACDLabs |
10.04 |
Oc1ccc(cc1O)C3Oc2cc(O)cc(O)c2CC3O |
SMILES
|
CACTVS |
3.341 |
O[CH]1Cc2c(O)cc(O)cc2O[CH]1c3ccc(O)c(O)c3 |
SMILES
|
OpenEye OEToolkits |
1.5.0 |
c1cc(c(cc1C2C(Cc3c(cc(cc3O2)O)O)O)O)O |
Canonical SMILES
|
CACTVS |
3.341 |
O[C@H]1Cc2c(O)cc(O)cc2O[C@@H]1c3ccc(O)c(O)c3 |
Canonical SMILES
|
OpenEye OEToolkits |
1.5.0 |
c1cc(c(cc1[C@@H]2[C@H](Cc3c(cc(cc3O2)O)O)O)O)O |
|
IUPAC InChI  | InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1 |
IUPAC InChI key  | PFTAWBLQPZVEMU-DZGCQCFKSA-N |
|
wwPDB Information |
Atom count 
|
35 (21 without Hydrogen)
|
Polymer type 
|
Bound ligand
|
Type description 
|
NON-POLYMER
|
Type code 
|
HETAIN
|
Is modified 
|
No
|
Standard parent 
|
Not Assigned
|
Defined at 
|
2008-07-25
|
Last modified at 
|
2011-06-04
|
Status 
|
Released
|
Obsoleted 
|
Not Assigned
|
|