NP-MRD: Showing NP-Card for (4s,18r)-18-{2-[(r)-methanesulfinyl]ethyl}-4,7-dimethyl-6-oxa-13,20-dithia-3,10,17,22,23,24-hexaazatetracyclo[17.2.1.1⁵,⁸.1¹²,¹⁵]tetracosa-1(21),2,5(24),7,9,12(23),14,16,19(22)-nonaene-2,9,16-triol (NP0318766)

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Record Information

Version

2.0

Created at

2022-09-11 19:27:02 UTC

Updated at

2022-09-11 19:27:02 UTC

NP-MRD ID

NP0318766

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(4s,18r)-18-{2-[(r)-methanesulfinyl]ethyl}-4,7-dimethyl-6-oxa-13,20-dithia-3,10,17,22,23,24-hexaazatetracyclo[17.2.1.1⁵,⁸.1¹²,¹⁵]tetracosa-1(21),2,5(24),7,9,12(23),14,16,19(22)-nonaene-2,9,16-triol

Description

(4S,18R)-18-{2-[(R)-methanesulfinyl]ethyl}-4,7-dimethyl-6-oxa-13,20-dithia-3,10,17,22,23,24-hexaazatetracyclo[17.2.1.1⁵,⁸.1¹²,¹⁵]Tetracosa-1(21),2,5(24),7,9,12(23),14,16,19(22)-nonaene-2,9,16-triol belongs to the class of organic compounds known as thiazoles. These are heterocyclic compounds containing a five-member aromatic ring made up of one sulfur atom, one nitrogen, and three carbon atoms. (4s,18r)-18-{2-[(r)-methanesulfinyl]ethyl}-4,7-dimethyl-6-oxa-13,20-dithia-3,10,17,22,23,24-hexaazatetracyclo[17.2.1.1⁵,⁸.1¹²,¹⁵]tetracosa-1(21),2,5(24),7,9,12(23),14,16,19(22)-nonaene-2,9,16-triol is found in Nostoc spongiaeforme. Based on a literature review very few articles have been published on (4S,18R)-18-{2-[(R)-methanesulfinyl]ethyl}-4,7-dimethyl-6-oxa-13,20-dithia-3,10,17,22,23,24-hexaazatetracyclo[17.2.1.1⁵,⁸.1¹²,¹⁵]Tetracosa-1(21),2,5(24),7,9,12(23),14,16,19(22)-nonaene-2,9,16-triol.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309112221272D          

 34 37  0  0  1  0            999 V2000
   -0.6336    0.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2170    1.0097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5618    1.7592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0445    2.3187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7640    1.9149    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7741    1.0900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4935    0.6863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5037   -0.1386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2029    1.1075    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9224    0.7038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6317    1.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6216    1.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3310    2.3712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8445    1.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4408    0.9634    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.3209    3.1961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0303    3.6173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 32 33  1  0  0  0  0
  4 33  1  0  0  0  0
 33 34  1  6  0  0  0
M  CHG  2  22   1  24  -1
M  END

     RDKit          3D

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   -1.3286    2.5320    1.1887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3510    3.1425    0.2055 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3150    2.4064   -0.6569 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1520    2.9589   -1.4935 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2855    4.3287   -1.4125 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2057    4.7168   -0.1490 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.8402    2.0025   -2.4136 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4095    2.5474   -3.5556 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9163    0.7545   -2.1895 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1440    0.0942   -0.9455 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5743    0.2971   -0.4941 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8548   -0.4020    0.8163 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5674   -0.0830    1.2298 S   0  0  0  0  0  3  0  0  0  0  0  0
    5.6777    1.7031    1.3574 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7196   -0.6376    2.8356 O   0  0  0  0  0  1  0  0  0  0  0  0
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    4.2805   -0.0422   -1.2776 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6786   -1.4854    0.7814 H   0  0  0  0  0  0  0  0  0  0  0  0
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  4 33  1  0
 26 27  1  0
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  5  6  1  0
 34 54  1  0
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 33 53  1  6
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 10 39  1  0
 10 40  1  0
  8 38  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
M  CHG  2  22   1  24  -1
M  END


  Mrv1652309112221272D          

 34 37  0  0  1  0            999 V2000
   -0.6336    0.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2170    1.0097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5618    1.7592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0445    2.3187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7640    1.9149    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7741    1.0900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4935    0.6863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5037   -0.1386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9224    0.7038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7438    3.5648    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0344    3.1436    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6851    3.5473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
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 32 33  1  0  0  0  0
  4 33  1  0  0  0  0
 33 34  1  6  0  0  0
M  CHG  2  22   1  24  -1
M  END
> <DATABASE_ID>
NP0318766

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H]1N=C(O)C2=CSC(=N2)[C@@H](CC[S@@+](C)[O-])N=C(O)C2=CSC(CN=C(O)C3=C(C)OC1=N3)=N2

> <INCHI_IDENTIFIER>
InChI=1S/C20H22N6O5S3/c1-9-19-26-15(10(2)31-19)18(29)21-6-14-23-12(7-32-14)17(28)24-11(4-5-34(3)30)20-25-13(8-33-20)16(27)22-9/h7-9,11H,4-6H2,1-3H3,(H,21,29)(H,22,27)(H,24,28)/t9-,11+,34+/m0/s1

> <INCHI_KEY>
ILKYNUWKOMIMLZ-OOSLTZLXSA-N

> <FORMULA>
C20H22N6O5S3

> <MOLECULAR_WEIGHT>
522.61

> <EXACT_MASS>
522.081381354

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
52.31495386947695

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4S,18R)-18-{2-[(R)-methanesulfinyl]ethyl}-4,7-dimethyl-6-oxa-13,20-dithia-3,10,17,22,23,24-hexaazatetracyclo[17.2.1.1^{5,8}.1^{12,15}]tetracosa-1(21),2,5(24),7,9,12(23),14,16,19(22)-nonaene-2,9,16-triol

> <JCHEM_LOGP>
1.104748310333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.195215589151142

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.590835163934852

> <JCHEM_PKA_STRONGEST_BASIC>
4.577391695305758

> <JCHEM_POLAR_SURFACE_AREA>
166.64999999999998

> <JCHEM_REFRACTIVITY>
128.30229999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(4S,18R)-18-{2-[(R)-methanesulfinyl]ethyl}-4,7-dimethyl-6-oxa-13,20-dithia-3,10,17,22,23,24-hexaazatetracyclo[17.2.1.1^{5,8}.1^{12,15}]tetracosa-1(21),2,5(24),7,9,12(23),14,16,19(22)-nonaene-2,9,16-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 11-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-22         0                                  
HETATM    1  C   UNK     0      -1.183   0.555   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.405   1.885   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -1.049   3.284   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       0.083   4.328   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       1.426   3.575   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       1.445   2.035   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.788   1.281   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       2.807  -0.259   0.000  0.00  0.00           O+0
HETATM    9  N   UNK     0       4.112   2.067   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       5.455   1.314   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.779   2.100   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0       6.760   3.640   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0       8.085   4.426   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.043   3.141   0.000  0.00  0.00           C+0
HETATM   15  S   UNK     0       8.289   1.798   0.000  0.00  0.00           S+0
HETATM   16  C   UNK     0       8.066   5.966   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       9.390   6.752   0.000  0.00  0.00           O+0
HETATM   18  N   UNK     0       6.723   6.720   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0       6.704   8.260   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.028   9.046   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.009  10.586   0.000  0.00  0.00           C+0
HETATM   22  S   UNK     0       9.333  11.372   0.000  0.00  0.00           S+1
HETATM   23  C   UNK     0       9.314  12.912   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      10.676  10.618   0.000  0.00  0.00           O-1
HETATM   25  C   UNK     0       5.361   9.013   0.000  0.00  0.00           C+0
HETATM   26  N   UNK     0       4.037   8.227   0.000  0.00  0.00           N+0
HETATM   27  C   UNK     0       2.694   8.981   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.327  10.453   0.000  0.00  0.00           C+0
HETATM   29  S   UNK     0       4.867  10.472   0.000  0.00  0.00           S+0
HETATM   30  C   UNK     0       1.369   8.194   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       0.026   8.948   0.000  0.00  0.00           O+0
HETATM   32  N   UNK     0       1.388   6.654   0.000  0.00  0.00           N+0
HETATM   33  C   UNK     0       0.064   5.868   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -1.279   6.622   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    6                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   33                                                  
CONECT    5    4    6                                                       
CONECT    6    5    2    7                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   15                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   16                                                  
CONECT   14   13   15                                                       
CONECT   15   14   11                                                       
CONECT   16   13   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20   25                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   19   26   29                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   30                                                  
CONECT   28   27   29                                                       
CONECT   29   28   25                                                       
CONECT   30   27   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32    4   34                                                  
CONECT   34   33                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   74    0
END

View in JSmol

Synonyms

Value	Source
(4S,18R)-18-{2-[(R)-methanesulphinyl]ethyl}-4,7-dimethyl-6-oxa-13,20-dithia-3,10,17,22,23,24-hexaazatetracyclo[17.2.1.1,.1,]tetracosa-1(21),2,5(24),7,9,12(23),14,16,19(22)-nonaene-2,9,16-triol	Generator

Chemical Formula

C₂₀H₂₂N₆O₅S₃

Average Mass

522.6100 Da

Monoisotopic Mass

522.08138 Da

IUPAC Name

(4S,18R)-18-{2-[(R)-methanesulfinyl]ethyl}-4,7-dimethyl-6-oxa-13,20-dithia-3,10,17,22,23,24-hexaazatetracyclo[17.2.1.1^{5,8}.1^{12,15}]tetracosa-1(21),2,5(24),7,9,12(23),14,16,19(22)-nonaene-2,9,16-triol

Traditional Name

CAS Registry Number

Not Available

SMILES

C[C@@H]1N=C(O)C2=CSC(=N2)[C@@H](CC[S@@+](C)[O-])N=C(O)C2=CSC(CN=C(O)C3=C(C)OC1=N3)=N2

InChI Identifier

InChI=1S/C20H22N6O5S3/c1-9-19-26-15(10(2)31-19)18(29)21-6-14-23-12(7-32-14)17(28)24-11(4-5-34(3)30)20-25-13(8-33-20)16(27)22-9/h7-9,11H,4-6H2,1-3H3,(H,21,29)(H,22,27)(H,24,28)/t9-,11+,34+/m0/s1

InChI Key

ILKYNUWKOMIMLZ-OOSLTZLXSA-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
Nostoc spongiaeforme	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as thiazoles. These are heterocyclic compounds containing a five-member aromatic ring made up of one sulfur atom, one nitrogen, and three carbon atoms.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Azoles

Sub Class

Thiazoles

Direct Parent

Thiazoles

Alternative Parents

Substituents

Heteroaromatic compound
Cyclic carboximidic acid
Thiazole
Oxazole
Sulfoxide
Oxacycle
Azacycle
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Sulfinyl compound
Polyol
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic 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	1.1	ChemAxon
pKa (Strongest Acidic)	6.59	ChemAxon
pKa (Strongest Basic)	4.58	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	166.65 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	128.3 m³·mol⁻¹	ChemAxon
Polarizability	52.31 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	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

163013821

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (4s,18r)-18-{2-[(r)-methanesulfinyl]ethyl}-4,7-dimethyl-6-oxa-13,20-dithia-3,10,17,22,23,24-hexaazatetracyclo[17.2.1.1⁵,⁸.1¹²,¹⁵]tetracosa-1(21),2,5(24),7,9,12(23),14,16,19(22)-nonaene-2,9,16-triol (NP0318766)

MOL for NP0318766 ((4s,18r)-18-{2-[(r)-methanesulfinyl]ethyl}-4,7-dimethyl-6-oxa-13,20-dithia-3,10,17,22,23,24-hexaazatetracyclo[17.2.1.1⁵,⁸.1¹²,¹⁵]tetracosa-1(21),2,5(24),7,9,12(23),14,16,19(22)-nonaene-2,9,16-triol)

3D MOL for NP0318766 ((4s,18r)-18-{2-[(r)-methanesulfinyl]ethyl}-4,7-dimethyl-6-oxa-13,20-dithia-3,10,17,22,23,24-hexaazatetracyclo[17.2.1.1⁵,⁸.1¹²,¹⁵]tetracosa-1(21),2,5(24),7,9,12(23),14,16,19(22)-nonaene-2,9,16-triol)

3D SDF for NP0318766 ((4s,18r)-18-{2-[(r)-methanesulfinyl]ethyl}-4,7-dimethyl-6-oxa-13,20-dithia-3,10,17,22,23,24-hexaazatetracyclo[17.2.1.1⁵,⁸.1¹²,¹⁵]tetracosa-1(21),2,5(24),7,9,12(23),14,16,19(22)-nonaene-2,9,16-triol)

3D-SDF for NP0318766 ((4s,18r)-18-{2-[(r)-methanesulfinyl]ethyl}-4,7-dimethyl-6-oxa-13,20-dithia-3,10,17,22,23,24-hexaazatetracyclo[17.2.1.1⁵,⁸.1¹²,¹⁵]tetracosa-1(21),2,5(24),7,9,12(23),14,16,19(22)-nonaene-2,9,16-triol)

PDB for NP0318766 ((4s,18r)-18-{2-[(r)-methanesulfinyl]ethyl}-4,7-dimethyl-6-oxa-13,20-dithia-3,10,17,22,23,24-hexaazatetracyclo[17.2.1.1⁵,⁸.1¹²,¹⁵]tetracosa-1(21),2,5(24),7,9,12(23),14,16,19(22)-nonaene-2,9,16-triol)

3D PDB for NP0318766 ((4s,18r)-18-{2-[(r)-methanesulfinyl]ethyl}-4,7-dimethyl-6-oxa-13,20-dithia-3,10,17,22,23,24-hexaazatetracyclo[17.2.1.1⁵,⁸.1¹²,¹⁵]tetracosa-1(21),2,5(24),7,9,12(23),14,16,19(22)-nonaene-2,9,16-triol)

SMILES for NP0318766 ((4s,18r)-18-{2-[(r)-methanesulfinyl]ethyl}-4,7-dimethyl-6-oxa-13,20-dithia-3,10,17,22,23,24-hexaazatetracyclo[17.2.1.1⁵,⁸.1¹²,¹⁵]tetracosa-1(21),2,5(24),7,9,12(23),14,16,19(22)-nonaene-2,9,16-triol)

INCHI for NP0318766 ((4s,18r)-18-{2-[(r)-methanesulfinyl]ethyl}-4,7-dimethyl-6-oxa-13,20-dithia-3,10,17,22,23,24-hexaazatetracyclo[17.2.1.1⁵,⁸.1¹²,¹⁵]tetracosa-1(21),2,5(24),7,9,12(23),14,16,19(22)-nonaene-2,9,16-triol)

Structure for NP0318766 ((4s,18r)-18-{2-[(r)-methanesulfinyl]ethyl}-4,7-dimethyl-6-oxa-13,20-dithia-3,10,17,22,23,24-hexaazatetracyclo[17.2.1.1⁵,⁸.1¹²,¹⁵]tetracosa-1(21),2,5(24),7,9,12(23),14,16,19(22)-nonaene-2,9,16-triol)

3D Structure for NP0318766 ((4s,18r)-18-{2-[(r)-methanesulfinyl]ethyl}-4,7-dimethyl-6-oxa-13,20-dithia-3,10,17,22,23,24-hexaazatetracyclo[17.2.1.1⁵,⁸.1¹²,¹⁵]tetracosa-1(21),2,5(24),7,9,12(23),14,16,19(22)-nonaene-2,9,16-triol)