NP-MRD: Showing NP-Card for (2r,3'r,3as,4s,4's,5'r,6r,6'r,7s,7as)-4-{[(1s,2r,3s,5r,6s)-3-amino-2,6-dihydroxy-5-(methylamino)cyclohexyl]oxy}-6'-[(1r)-1-amino-2-hydroxyethyl]-6-(hydroxymethyl)-tetrahydro-3ah-spiro[[1,3]dioxolo[4,5-c]pyran-2,2'-oxane]-3',4',5',7-tetrol (NP0169623)

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Record Information

Version

2.0

Created at

2022-09-03 05:37:10 UTC

Updated at

2022-09-03 05:37:11 UTC

NP-MRD ID

NP0169623

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2r,3'r,3as,4s,4's,5'r,6r,6'r,7s,7as)-4-{[(1s,2r,3s,5r,6s)-3-amino-2,6-dihydroxy-5-(methylamino)cyclohexyl]oxy}-6'-[(1r)-1-amino-2-hydroxyethyl]-6-(hydroxymethyl)-tetrahydro-3ah-spiro[[1,3]dioxolo[4,5-c]pyran-2,2'-oxane]-3',4',5',7-tetrol

Description

(2R,3'R,3aS,4S,4'S,5'R,6R,6'R,7S,7aS)-4-{[(1S,2R,3S,5R,6S)-3-amino-2,6-dihydroxy-5-(methylamino)cyclohexyl]oxy}-6'-[(1R)-1-amino-2-hydroxyethyl]-6-(hydroxymethyl)-tetrahydro-3aH-spiro[[1,3]dioxolo[4,5-c]pyran-2,2'-oxane]-3',4',5',7-tetrol belongs to the class of organic compounds known as 2-deoxystreptamine aminoglycosides. These are aminoglycosides containing the 2-deoxystreptamine (1,3-diaminocyclohexane-4,5,6-triol) core. (2r,3'r,3as,4s,4's,5'r,6r,6'r,7s,7as)-4-{[(1s,2r,3s,5r,6s)-3-amino-2,6-dihydroxy-5-(methylamino)cyclohexyl]oxy}-6'-[(1r)-1-amino-2-hydroxyethyl]-6-(hydroxymethyl)-tetrahydro-3ah-spiro[[1,3]dioxolo[4,5-c]pyran-2,2'-oxane]-3',4',5',7-tetrol is found in Streptomyces hygroscopicus. Based on a literature review very few articles have been published on (2R,3'R,3aS,4S,4'S,5'R,6R,6'R,7S,7aS)-4-{[(1S,2R,3S,5R,6S)-3-amino-2,6-dihydroxy-5-(methylamino)cyclohexyl]oxy}-6'-[(1R)-1-amino-2-hydroxyethyl]-6-(hydroxymethyl)-tetrahydro-3aH-spiro[[1,3]dioxolo[4,5-c]pyran-2,2'-oxane]-3',4',5',7-tetrol.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309032207372D          

 36 39  0  0  1  0            999 V2000
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1434   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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  9 35  1  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652309032207372D          

 36 39  0  0  1  0            999 V2000
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    4.3485    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1735    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9360   -0.3020    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3485   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1110   -0.3020    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6985   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  6  0  0  0
  5  7  1  0  0  0  0
  7  8  1  1  0  0  0
  7  9  1  0  0  0  0
  9 10  1  6  0  0  0
 11 10  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  6  0  0  0
 14 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  6  0  0  0
 16 18  1  0  0  0  0
 18 19  1  6  0  0  0
 20 19  1  6  0  0  0
 20 21  1  0  0  0  0
 22 21  1  6  0  0  0
 11 22  1  0  0  0  0
 18 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  6  0  0  0
 25 26  1  6  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 24 29  1  0  0  0  0
 29 30  1  6  0  0  0
 29 31  1  0  0  0  0
 31 32  1  6  0  0  0
 31 33  1  0  0  0  0
 20 33  1  0  0  0  0
 33 34  1  1  0  0  0
  9 35  1  0  0  0  0
  3 35  1  0  0  0  0
 35 36  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0169623

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CN[C@@H]1C[C@H](N)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@@H]3O[C@]4(O[C@H]23)O[C@H]([C@H](N)CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C20H37N3O13/c1-23-7-2-5(21)9(26)15(10(7)27)33-19-17-16(11(28)8(4-25)32-19)35-20(36-17)18(31)13(30)12(29)14(34-20)6(22)3-24/h5-19,23-31H,2-4,21-22H2,1H3/t5-,6+,7+,8+,9+,10-,11-,12+,13-,14+,15-,16-,17-,18+,19-,20+/m0/s1

> <INCHI_KEY>
GRRNUXAQVGOGFE-PWIPLDONSA-N

> <FORMULA>
C20H37N3O13

> <MOLECULAR_WEIGHT>
527.524

> <EXACT_MASS>
527.232638263

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
73

> <JCHEM_AVERAGE_POLARIZABILITY>
50.832634038131125

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3'R,3aS,4S,4'S,5'R,6R,6'R,7S,7aS)-4-{[(1S,2R,3S,5R,6S)-3-amino-2,6-dihydroxy-5-(methylamino)cyclohexyl]oxy}-6'-[(1R)-1-amino-2-hydroxyethyl]-6-(hydroxymethyl)-tetrahydro-3aH-spiro[[1,3]dioxolo[4,5-c]pyran-2,2'-oxane]-3',4',5',7-tetrol

> <ALOGPS_LOGP>
-2.92

> <JCHEM_LOGP>
-6.371839092666666

> <ALOGPS_LOGS>
-0.39

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
3

> <JCHEM_PKA>
12.700270320060802

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.405560962123007

> <JCHEM_PKA_STRONGEST_BASIC>
9.550980648647341

> <JCHEM_POLAR_SURFACE_AREA>
272.06

> <JCHEM_REFRACTIVITY>
114.05380000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.13e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3'R,3aS,4S,4'S,5'R,6R,6'R,7S,7aS)-4-{[(1S,2R,3S,5R,6S)-3-amino-2,6-dihydroxy-5-(methylamino)cyclohexyl]oxy}-6'-[(1R)-1-amino-2-hydroxyethyl]-6-(hydroxymethyl)-tetrahydro-3aH-spiro[[1,3]dioxolo[4,5-c]pyran-2,2'-oxane]-3',4',5',7-tetrol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 03-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-SEP-22         0                                  
HETATM    1  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0      -1.334  -6.930   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      -4.001  -2.310   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -0.000   0.000   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -1.334   3.850   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       4.132   2.016   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       5.037   0.770   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       4.132  -0.476   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       5.807   2.104   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       7.347   2.104   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.117   3.437   0.000  0.00  0.00           C+0
HETATM   26  N   UNK     0       7.347   4.771   0.000  0.00  0.00           N+0
HETATM   27  C   UNK     0       9.657   3.437   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      10.427   4.771   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       8.117   0.770   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       9.657   0.770   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       7.347  -0.564   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       8.117  -1.897   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       5.807  -0.564   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       5.037  -1.897   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       1.334  -5.390   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   35                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   35                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   22                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   16                                                  
CONECT   14   13   15                                                       
CONECT   15   14                                                            
CONECT   16   13   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   22                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   23   33                                             
CONECT   21   20   22                                                       
CONECT   22   21   11   18                                                  
CONECT   23   20   24                                                       
CONECT   24   23   25   29                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27                                                            
CONECT   29   24   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   20   34                                                  
CONECT   34   33                                                            
CONECT   35    9    3   36                                                  
CONECT   36   35                                                            
MASTER        0    0    0    0    0    0    0    0   36    0   78    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₀H₃₇N₃O₁₃

Average Mass

527.5240 Da

Monoisotopic Mass

527.23264 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CN[C@@H]1C[C@H](N)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@@H]3O[C@]4(O[C@H]23)O[C@H]([C@H](N)CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]1O

InChI Identifier

InChI=1S/C20H37N3O13/c1-23-7-2-5(21)9(26)15(10(7)27)33-19-17-16(11(28)8(4-25)32-19)35-20(36-17)18(31)13(30)12(29)14(34-20)6(22)3-24/h5-19,23-31H,2-4,21-22H2,1H3/t5-,6+,7+,8+,9+,10-,11-,12+,13-,14+,15-,16-,17-,18+,19-,20+/m0/s1

InChI Key

GRRNUXAQVGOGFE-PWIPLDONSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Streptomyces hygroscopicus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 2-deoxystreptamine aminoglycosides. These are aminoglycosides containing the 2-deoxystreptamine (1,3-diaminocyclohexane-4,5,6-triol) core.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

2-deoxystreptamine aminoglycosides

Alternative Parents

Substituents

2-deoxystreptamine aminoglycoside
Disaccharide
Glycosyl compound
O-glycosyl compound
Dioxolopyran
Aminocyclitol or derivatives
Cyclohexanol
Cyclohexylamine
Carboxylic acid orthoester
Ortho ester
Cyclitol or derivatives
Oxane
Cyclic alcohol
Meta-dioxolane
Orthocarboxylic acid derivative
1,2-aminoalcohol
Secondary alcohol
Secondary amine
Organoheterocyclic compound
Oxacycle
Acetal
Secondary aliphatic amine
Polyol
Organic nitrogen compound
Primary aliphatic amine
Organonitrogen compound
Primary alcohol
Primary amine
Amine
Alcohol
Hydrocarbon derivative
Organopnictogen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	-2.9	ALOGPS
logP	-6.4	ChemAxon
logS	-0.39	ALOGPS
pKa (Strongest Acidic)	11.41	ChemAxon
pKa (Strongest Basic)	9.55	ChemAxon
Physiological Charge	3	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	272.06 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	114.05 m³·mol⁻¹	ChemAxon
Polarizability	50.83 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

162883447

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2r,3'r,3as,4s,4's,5'r,6r,6'r,7s,7as)-4-{[(1s,2r,3s,5r,6s)-3-amino-2,6-dihydroxy-5-(methylamino)cyclohexyl]oxy}-6'-[(1r)-1-amino-2-hydroxyethyl]-6-(hydroxymethyl)-tetrahydro-3ah-spiro[[1,3]dioxolo[4,5-c]pyran-2,2'-oxane]-3',4',5',7-tetrol (NP0169623)

MOL for NP0169623 ((2r,3'r,3as,4s,4's,5'r,6r,6'r,7s,7as)-4-{[(1s,2r,3s,5r,6s)-3-amino-2,6-dihydroxy-5-(methylamino)cyclohexyl]oxy}-6'-[(1r)-1-amino-2-hydroxyethyl]-6-(hydroxymethyl)-tetrahydro-3ah-spiro[[1,3]dioxolo[4,5-c]pyran-2,2'-oxane]-3',4',5',7-tetrol)

3D MOL for NP0169623 ((2r,3'r,3as,4s,4's,5'r,6r,6'r,7s,7as)-4-{[(1s,2r,3s,5r,6s)-3-amino-2,6-dihydroxy-5-(methylamino)cyclohexyl]oxy}-6'-[(1r)-1-amino-2-hydroxyethyl]-6-(hydroxymethyl)-tetrahydro-3ah-spiro[[1,3]dioxolo[4,5-c]pyran-2,2'-oxane]-3',4',5',7-tetrol)

3D SDF for NP0169623 ((2r,3'r,3as,4s,4's,5'r,6r,6'r,7s,7as)-4-{[(1s,2r,3s,5r,6s)-3-amino-2,6-dihydroxy-5-(methylamino)cyclohexyl]oxy}-6'-[(1r)-1-amino-2-hydroxyethyl]-6-(hydroxymethyl)-tetrahydro-3ah-spiro[[1,3]dioxolo[4,5-c]pyran-2,2'-oxane]-3',4',5',7-tetrol)

3D-SDF for NP0169623 ((2r,3'r,3as,4s,4's,5'r,6r,6'r,7s,7as)-4-{[(1s,2r,3s,5r,6s)-3-amino-2,6-dihydroxy-5-(methylamino)cyclohexyl]oxy}-6'-[(1r)-1-amino-2-hydroxyethyl]-6-(hydroxymethyl)-tetrahydro-3ah-spiro[[1,3]dioxolo[4,5-c]pyran-2,2'-oxane]-3',4',5',7-tetrol)

PDB for NP0169623 ((2r,3'r,3as,4s,4's,5'r,6r,6'r,7s,7as)-4-{[(1s,2r,3s,5r,6s)-3-amino-2,6-dihydroxy-5-(methylamino)cyclohexyl]oxy}-6'-[(1r)-1-amino-2-hydroxyethyl]-6-(hydroxymethyl)-tetrahydro-3ah-spiro[[1,3]dioxolo[4,5-c]pyran-2,2'-oxane]-3',4',5',7-tetrol)

3D PDB for NP0169623 ((2r,3'r,3as,4s,4's,5'r,6r,6'r,7s,7as)-4-{[(1s,2r,3s,5r,6s)-3-amino-2,6-dihydroxy-5-(methylamino)cyclohexyl]oxy}-6'-[(1r)-1-amino-2-hydroxyethyl]-6-(hydroxymethyl)-tetrahydro-3ah-spiro[[1,3]dioxolo[4,5-c]pyran-2,2'-oxane]-3',4',5',7-tetrol)

SMILES for NP0169623 ((2r,3'r,3as,4s,4's,5'r,6r,6'r,7s,7as)-4-{[(1s,2r,3s,5r,6s)-3-amino-2,6-dihydroxy-5-(methylamino)cyclohexyl]oxy}-6'-[(1r)-1-amino-2-hydroxyethyl]-6-(hydroxymethyl)-tetrahydro-3ah-spiro[[1,3]dioxolo[4,5-c]pyran-2,2'-oxane]-3',4',5',7-tetrol)

INCHI for NP0169623 ((2r,3'r,3as,4s,4's,5'r,6r,6'r,7s,7as)-4-{[(1s,2r,3s,5r,6s)-3-amino-2,6-dihydroxy-5-(methylamino)cyclohexyl]oxy}-6'-[(1r)-1-amino-2-hydroxyethyl]-6-(hydroxymethyl)-tetrahydro-3ah-spiro[[1,3]dioxolo[4,5-c]pyran-2,2'-oxane]-3',4',5',7-tetrol)

Structure for NP0169623 ((2r,3'r,3as,4s,4's,5'r,6r,6'r,7s,7as)-4-{[(1s,2r,3s,5r,6s)-3-amino-2,6-dihydroxy-5-(methylamino)cyclohexyl]oxy}-6'-[(1r)-1-amino-2-hydroxyethyl]-6-(hydroxymethyl)-tetrahydro-3ah-spiro[[1,3]dioxolo[4,5-c]pyran-2,2'-oxane]-3',4',5',7-tetrol)

3D Structure for NP0169623 ((2r,3'r,3as,4s,4's,5'r,6r,6'r,7s,7as)-4-{[(1s,2r,3s,5r,6s)-3-amino-2,6-dihydroxy-5-(methylamino)cyclohexyl]oxy}-6'-[(1r)-1-amino-2-hydroxyethyl]-6-(hydroxymethyl)-tetrahydro-3ah-spiro[[1,3]dioxolo[4,5-c]pyran-2,2'-oxane]-3',4',5',7-tetrol)