NP-MRD: Showing NP-Card for pannansamycin A (NP0352601)

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Record Information

Version

2.0

Created at

2026-02-14 06:45:21 UTC

Updated at

2026-03-08 03:35:04 UTC

NP-MRD ID

NP0352601

Natural Product DOI

https://doi.org/10.57994/6833

Secondary Accession Numbers

None

Natural Product Identification

Common Name

pannansamycin A

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 03152303582D          

 30 31  0  0  1  0            999 V2000
    0.6805    3.6990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7741    4.5186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5771    4.7077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0355    4.9182    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7408    4.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4641    4.8872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1694    4.4593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8927    4.8561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1515    3.6345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4283    3.2376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4104    2.4128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6871    2.0159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0182    2.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7415    2.0469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4469    2.4748    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1613    2.0623    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8758    2.4748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5903    2.0623    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3047    2.4748    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0192    2.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7337    2.4748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0192    1.2373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5903    1.2373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3047    0.8248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8758    0.8248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4665    3.3774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0051    4.0023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8272    3.9339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7229    3.6655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0003    3.2686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 15 14  1  0  0  0  0
 15 16  1  1  0  0  0
 16 17  1  0  0  0  0
 18 17  1  0  0  0  0
 18 19  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 18 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 15 26  1  0  0  0  0
 26 27  1  0  0  0  0
  3 27  1  0  0  0  0
 27 28  2  0  0  0  0
 10 29  2  0  0  0  0
  5 29  1  0  0  0  0
 29 30  1  0  0  0  0
M  END


  Mrv2104 03152303582D          

 30 31  0  0  1  0            999 V2000
    0.6805    3.6990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7741    4.5186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5771    4.7077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0355    4.9182    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7408    4.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4641    4.8872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1694    4.4593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8927    4.8561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1515    3.6345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4283    3.2376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4104    2.4128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6871    2.0159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0182    2.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7415    2.0469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4469    2.4748    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1613    2.0623    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8758    2.4748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5903    2.0623    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3047    2.4748    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0192    2.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7337    2.4748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0192    1.2373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5903    1.2373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3047    0.8248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8758    0.8248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4665    3.3774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0051    4.0023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8272    3.9339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7229    3.6655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0003    3.2686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 15 14  1  0  0  0  0
 15 16  1  1  0  0  0
 16 17  1  0  0  0  0
 18 17  1  0  0  0  0
 18 19  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 18 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 15 26  1  0  0  0  0
 26 27  1  0  0  0  0
  3 27  1  0  0  0  0
 27 28  2  0  0  0  0
 10 29  2  0  0  0  0
  5 29  1  0  0  0  0
 29 30  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0352601

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)N[C@H](CS[C@@H]1CC(=O)CC(=O)NC2=CC(O)=CC(CC\C=C\1)=C2O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H24N2O7S/c1-11(23)21-17(20(28)29)10-30-15-5-3-2-4-12-6-13(24)8-16(19(12)27)22-18(26)9-14(25)7-15/h3,5-6,8,15,17,24,27H,2,4,7,9-10H2,1H3,(H,21,23)(H,22,26)(H,28,29)/b5-3+/t15-,17+/m0/s1

> <INCHI_KEY>
GNUXKWSKAWGUID-VFYPNZCPSA-N

> <FORMULA>
C20H24N2O7S

> <MOLECULAR_WEIGHT>
436.48

> <EXACT_MASS>
436.130422295

$$$$

HEADER    PROTEIN                                 15-MAR-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-MAR-23         0                                  
HETATM    1  O   UNK     0       1.270   6.905   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       1.445   8.435   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.944   8.788   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0      -0.066   9.181   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0      -1.383   8.382   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.733   9.123   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.050   8.324   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -5.400   9.065   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -4.016   6.784   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.666   6.043   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.633   4.504   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.283   3.763   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.034   4.562   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.384   3.821   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.701   4.620   0.000  0.00  0.00           C+0
HETATM   16  S   UNK     0       4.034   3.850   0.000  0.00  0.00           S+0
HETATM   17  C   UNK     0       5.368   4.620   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.702   3.850   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0       8.036   4.620   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0       9.369   3.850   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.703   4.620   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       9.369   2.310   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       6.702   2.310   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       8.036   1.540   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       5.368   1.540   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       2.737   6.304   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.743   7.471   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       5.277   7.343   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -1.349   6.842   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       0.001   6.101   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2   27                                                       
CONECT    4    2    5                                                       
CONECT    5    4    6   29                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11   29                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   26                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   23                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   18   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   15   27                                                       
CONECT   27   26    3   28                                                  
CONECT   28   27                                                            
CONECT   29   10    5   30                                                  
CONECT   30   29                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   62    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₀H₂₄N₂O₇S

Average Mass

436.4800 Da

Monoisotopic Mass

436.13042 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC(=O)N[C@H](CS[C@@H]1CC(=O)CC(=O)NC2=CC(O)=CC(CC\C=C\1)=C2O)C(O)=O

InChI Identifier

InChI=1S/C20H24N2O7S/c1-11(23)21-17(20(28)29)10-30-15-5-3-2-4-12-6-13(24)8-16(19(12)27)22-18(26)9-14(25)7-15/h3,5-6,8,15,17,24,27H,2,4,7,9-10H2,1H3,(H,21,23)(H,22,26)(H,28,29)/b5-3+/t15-,17+/m0/s1

InChI Key

GNUXKWSKAWGUID-VFYPNZCPSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)	[email protected]	Shandong University	Wang Haoxin	2026-02-14	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)	[email protected]	Shandong University	Wang Haoxin	2026-02-14	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C2D6OS, experimental)	[email protected]	Shandong University	Wang Haoxin	2026-02-14	View Spectrum
ROESY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)	[email protected]	Shandong University	Wang Haoxin	2026-02-14	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C2D6OS, experimental)	[email protected]	Shandong University	Wang Haoxin	2026-02-14	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)	[email protected]	Shandong University	Wang Haoxin	2026-02-14	View Spectrum
1D_DEPT NMR	¹³C NMR Spectrum (1D, 151 MHz, C2D6OS, experimental)	[email protected]	Shandong University	Wang Haoxin	2026-02-14	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, C2D6OS, experimental)	[email protected]	Shandong University	Wang Haoxin	2026-02-14	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Streptomyces		Not Available

Chemical Taxonomy

Classification

Not classified

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

External Links

Not Available

References

General References

Showing NP-Card for pannansamycin A (NP0352601)

MOL for NP0352601 (pannansamycin A)

3D MOL for NP0352601 (pannansamycin A)

3D SDF for NP0352601 (pannansamycin A)

3D-SDF for NP0352601 (pannansamycin A)

PDB for NP0352601 (pannansamycin A)

3D PDB for NP0352601 (pannansamycin A)

SMILES for NP0352601 (pannansamycin A)

INCHI for NP0352601 (pannansamycin A)

Structure for NP0352601 (pannansamycin A)

3D Structure for NP0352601 (pannansamycin A)