NP-MRD: Showing NP-Card for {[(4e,6z,8s,9s,10e,12s,13r,14s,16r)-3,13,20-trihydroxy-22-[(2-hydroxyacetyl)oxy]-8,14,19-trimethoxy-4,10,12,16-tetramethyl-2-azabicyclo[16.3.1]docosa-1(21),2,4,6,10,18(22),19-heptaen-9-yl]oxy}methanimidic acid (NP0320381)

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Record Information

Version

1.0

Created at

2022-09-11 21:59:46 UTC

Updated at

2022-09-11 21:59:47 UTC

NP-MRD ID

NP0320381

Secondary Accession Numbers

None

Natural Product Identification

Common Name

{[(4e,6z,8s,9s,10e,12s,13r,14s,16r)-3,13,20-trihydroxy-22-[(2-hydroxyacetyl)oxy]-8,14,19-trimethoxy-4,10,12,16-tetramethyl-2-azabicyclo[16.3.1]docosa-1(21),2,4,6,10,18(22),19-heptaen-9-yl]oxy}methanimidic acid

Description

Geldanamycin E belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof. It was first documented in 2002 (PMID: 31593387). Based on a literature review a significant number of articles have been published on Geldanamycin E (PMID: 27253005) (PMID: 27583328) (PMID: 36127157) (PMID: 36127156) (PMID: 32273216) (PMID: 35884999).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309112223592D          

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M  END

     RDKit          3D

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M  END


  Mrv1652309112223592D          

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    5.1252   -2.0573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2299   -2.7034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8958   -3.1905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2323   -1.2423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3211   -0.4221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1304   -0.0220    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7245   -0.5945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4683    0.7306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2886    0.6418    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8425    1.2531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5901    2.0385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4575   -0.1658    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9225   -0.7938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1624   -0.7299    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9242   -0.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0735   -1.5501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7394   -2.0371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1542   -1.3240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6506   -2.8573    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4053   -2.5241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4942   -1.7039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2489   -1.3708    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2417   -0.9185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3165   -3.3444    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0712   -3.0112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7371   -3.4982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2276   -4.1646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4729   -4.4977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8070   -4.0107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0523   -4.3438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9634   -5.1640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3864   -3.8568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6316   -4.1899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4752   -3.0366    0.0000 N   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
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
  8 14  2  0  0  0  0
  3 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  6  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  6  0  0  0
 20 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  1  0  0  0
 22 24  1  0  0  0  0
 24 25  1  1  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  1  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 29 34  1  0  0  0  0
 34 35  1  1  0  0  0
 35 36  1  0  0  0  0
 34 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  2  0  0  0  0
 44  7  1  4  0  0  0
M  END
> <DATABASE_ID>
NP0320381

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CO[C@H]1C[C@H](C)CC2=C(OC(=O)CO)C(=CC(O)=C2OC)N=C(O)\C(C)=C\C=C/[C@H](OC)[C@@H](OC(O)=N)\C(C)=C\[C@H](C)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C31H44N2O11/c1-16-11-20-28(43-25(36)15-34)21(14-22(35)29(20)42-7)33-30(38)17(2)9-8-10-23(40-5)27(44-31(32)39)19(4)13-18(3)26(37)24(12-16)41-6/h8-10,13-14,16,18,23-24,26-27,34-35,37H,11-12,15H2,1-7H3,(H2,32,39)(H,33,38)/b10-8-,17-9+,19-13+/t16-,18+,23+,24+,26-,27+/m1/s1

> <INCHI_KEY>
XGKOWRWJWKRQHX-PAZISRHASA-N

> <FORMULA>
C31H44N2O11

> <MOLECULAR_WEIGHT>
620.696

> <EXACT_MASS>
620.294510245

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
88

> <JCHEM_AVERAGE_POLARIZABILITY>
63.07400318466421

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-3,13,20-trihydroxy-22-[(2-hydroxyacetyl)oxy]-8,14,19-trimethoxy-4,10,12,16-tetramethyl-2-azabicyclo[16.3.1]docosa-1(21),2,4,6,10,18(22),19-heptaen-9-yl]oxy}methanimidic acid

> <JCHEM_LOGP>
0.28418687140898025

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
-0.5905098942006592

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.9530958976119033

> <JCHEM_PKA_STRONGEST_BASIC>
15.040992594991401

> <JCHEM_POLAR_SURFACE_AREA>
200.57999999999996

> <JCHEM_REFRACTIVITY>
176.70760000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
{[(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-3,13,20-trihydroxy-22-[(2-hydroxyacetyl)oxy]-8,14,19-trimethoxy-4,10,12,16-tetramethyl-2-azabicyclo[16.3.1]docosa-1(21),2,4,6,10,18(22),19-heptaen-9-yl]oxy}methanimidic acid

> <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       0.106  -2.654   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       1.515  -2.032   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       2.758  -2.941   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.592  -4.472   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       1.183  -5.094   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       3.835  -5.381   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.244  -4.759   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.410  -3.228   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       6.819  -2.606   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       8.062  -3.515   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       9.567  -3.840   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       7.896  -5.046   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       9.139  -5.956   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       4.167  -2.319   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.333  -0.788   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.843  -0.041   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.952  -1.110   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.474   1.364   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.005   1.198   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       9.039   2.339   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       8.568   3.805   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.321  -0.309   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       7.322  -1.482   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       9.636  -1.362   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      11.058  -0.771   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.471  -2.893   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      10.714  -3.803   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      11.488  -2.471   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      10.548  -5.334   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      11.957  -4.712   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      12.122  -3.181   0.000  0.00  0.00           C+0
HETATM   32  N   UNK     0      13.531  -2.559   0.000  0.00  0.00           N+0
HETATM   33  O   UNK     0      11.651  -1.715   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      11.791  -6.243   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      13.200  -5.621   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      14.443  -6.530   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      11.625  -7.774   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      10.216  -8.396   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       8.973  -7.487   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       7.564  -8.108   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       7.398  -9.640   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       6.321  -7.199   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       4.912  -7.821   0.000  0.00  0.00           O+0
HETATM   44  N   UNK     0       6.487  -5.668   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   14                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8   44                                                  
CONECT    8    7    9   14                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12                                                            
CONECT   14    8    3   15                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20   22                                                  
CONECT   20   19   21                                                       
CONECT   21   20                                                            
CONECT   22   19   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   34                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31                                                            
CONECT   34   29   35   37                                                  
CONECT   35   34   36                                                       
CONECT   36   35                                                            
CONECT   37   34   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42    7                                                       
MASTER        0    0    0    0    0    0    0    0   44    0   90    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₁H₄₄N₂O₁₁

Average Mass

620.6960 Da

Monoisotopic Mass

620.29451 Da

IUPAC Name

{[(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-3,13,20-trihydroxy-22-[(2-hydroxyacetyl)oxy]-8,14,19-trimethoxy-4,10,12,16-tetramethyl-2-azabicyclo[16.3.1]docosa-1(21),2,4,6,10,18(22),19-heptaen-9-yl]oxy}methanimidic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

CO[C@H]1C[C@H](C)CC2=C(OC(=O)CO)C(=CC(O)=C2OC)N=C(O)\C(C)=C\C=C/[C@H](OC)[C@@H](OC(O)=N)\C(C)=C\[C@H](C)[C@H]1O

InChI Identifier

InChI=1S/C31H44N2O11/c1-16-11-20-28(43-25(36)15-34)21(14-22(35)29(20)42-7)33-30(38)17(2)9-8-10-23(40-5)27(44-31(32)39)19(4)13-18(3)26(37)24(12-16)41-6/h8-10,13-14,16,18,23-24,26-27,34-35,37H,11-12,15H2,1-7H3,(H2,32,39)(H,33,38)/b10-8-,17-9+,19-13+/t16-,18+,23+,24+,26-,27+/m1/s1

InChI Key

XGKOWRWJWKRQHX-PAZISRHASA-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Anisole
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Cyclic carboximidic acid
Secondary alcohol
Carboxylic acid ester
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Polyol
Monocarboxylic acid or derivatives
Ether
Dialkyl ether
Carboxylic acid derivative
Carboximidic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Organonitrogen compound
Imine
Carbonyl group
Alcohol
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	0.28	ChemAxon
pKa (Strongest Acidic)	-3	ChemAxon
pKa (Strongest Basic)	15.04	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	200.58 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	176.71 m³·mol⁻¹	ChemAxon
Polarizability	63.07 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	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

78440632

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139591497

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Authors unspecified: Childhood Vascular Tumors Treatment (PDQ(R)): Patient Version. 2002. [PubMed:27253005 ]
Authors unspecified: Childhood Esophageal Cancer Treatment (PDQ(R)): Health Professional Version. 2002. [PubMed:31593387 ]
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LOTUS database [Link]

Showing NP-Card for {[(4e,6z,8s,9s,10e,12s,13r,14s,16r)-3,13,20-trihydroxy-22-[(2-hydroxyacetyl)oxy]-8,14,19-trimethoxy-4,10,12,16-tetramethyl-2-azabicyclo[16.3.1]docosa-1(21),2,4,6,10,18(22),19-heptaen-9-yl]oxy}methanimidic acid (NP0320381)

MOL for NP0320381 ({[(4e,6z,8s,9s,10e,12s,13r,14s,16r)-3,13,20-trihydroxy-22-[(2-hydroxyacetyl)oxy]-8,14,19-trimethoxy-4,10,12,16-tetramethyl-2-azabicyclo[16.3.1]docosa-1(21),2,4,6,10,18(22),19-heptaen-9-yl]oxy}methanimidic acid)

3D MOL for NP0320381 ({[(4e,6z,8s,9s,10e,12s,13r,14s,16r)-3,13,20-trihydroxy-22-[(2-hydroxyacetyl)oxy]-8,14,19-trimethoxy-4,10,12,16-tetramethyl-2-azabicyclo[16.3.1]docosa-1(21),2,4,6,10,18(22),19-heptaen-9-yl]oxy}methanimidic acid)

3D SDF for NP0320381 ({[(4e,6z,8s,9s,10e,12s,13r,14s,16r)-3,13,20-trihydroxy-22-[(2-hydroxyacetyl)oxy]-8,14,19-trimethoxy-4,10,12,16-tetramethyl-2-azabicyclo[16.3.1]docosa-1(21),2,4,6,10,18(22),19-heptaen-9-yl]oxy}methanimidic acid)

3D-SDF for NP0320381 ({[(4e,6z,8s,9s,10e,12s,13r,14s,16r)-3,13,20-trihydroxy-22-[(2-hydroxyacetyl)oxy]-8,14,19-trimethoxy-4,10,12,16-tetramethyl-2-azabicyclo[16.3.1]docosa-1(21),2,4,6,10,18(22),19-heptaen-9-yl]oxy}methanimidic acid)

PDB for NP0320381 ({[(4e,6z,8s,9s,10e,12s,13r,14s,16r)-3,13,20-trihydroxy-22-[(2-hydroxyacetyl)oxy]-8,14,19-trimethoxy-4,10,12,16-tetramethyl-2-azabicyclo[16.3.1]docosa-1(21),2,4,6,10,18(22),19-heptaen-9-yl]oxy}methanimidic acid)

3D PDB for NP0320381 ({[(4e,6z,8s,9s,10e,12s,13r,14s,16r)-3,13,20-trihydroxy-22-[(2-hydroxyacetyl)oxy]-8,14,19-trimethoxy-4,10,12,16-tetramethyl-2-azabicyclo[16.3.1]docosa-1(21),2,4,6,10,18(22),19-heptaen-9-yl]oxy}methanimidic acid)

SMILES for NP0320381 ({[(4e,6z,8s,9s,10e,12s,13r,14s,16r)-3,13,20-trihydroxy-22-[(2-hydroxyacetyl)oxy]-8,14,19-trimethoxy-4,10,12,16-tetramethyl-2-azabicyclo[16.3.1]docosa-1(21),2,4,6,10,18(22),19-heptaen-9-yl]oxy}methanimidic acid)

INCHI for NP0320381 ({[(4e,6z,8s,9s,10e,12s,13r,14s,16r)-3,13,20-trihydroxy-22-[(2-hydroxyacetyl)oxy]-8,14,19-trimethoxy-4,10,12,16-tetramethyl-2-azabicyclo[16.3.1]docosa-1(21),2,4,6,10,18(22),19-heptaen-9-yl]oxy}methanimidic acid)

Structure for NP0320381 ({[(4e,6z,8s,9s,10e,12s,13r,14s,16r)-3,13,20-trihydroxy-22-[(2-hydroxyacetyl)oxy]-8,14,19-trimethoxy-4,10,12,16-tetramethyl-2-azabicyclo[16.3.1]docosa-1(21),2,4,6,10,18(22),19-heptaen-9-yl]oxy}methanimidic acid)

3D Structure for NP0320381 ({[(4e,6z,8s,9s,10e,12s,13r,14s,16r)-3,13,20-trihydroxy-22-[(2-hydroxyacetyl)oxy]-8,14,19-trimethoxy-4,10,12,16-tetramethyl-2-azabicyclo[16.3.1]docosa-1(21),2,4,6,10,18(22),19-heptaen-9-yl]oxy}methanimidic acid)