NP-MRD: Showing NP-Card for Pyrrolomycin L (NP0351648)

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Record Information

Version

2.0

Created at

2025-10-07 10:47:51 UTC

Updated at

2025-11-10 19:35:17 UTC

NP-MRD ID

NP0351648

Natural Product DOI

https://doi.org/10.57994/4716

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Pyrrolomycin L

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 04132303592D          

 27 28  0  0  0  0            999 V2000
   -1.4164   -5.1807    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.0808   -4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4933   -3.7126    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2738   -4.2555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3392   -4.8075    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.1876   -3.4350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5269   -3.0225    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2413   -3.4350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9558   -3.0225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6703   -3.4350    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3847   -3.0225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0992   -3.4350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3847   -2.1975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9558   -2.1975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6703   -1.7850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2413   -1.7850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9413   -3.0995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1128   -2.2925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8974   -2.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5105   -2.5896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3390   -3.3965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2952   -2.3346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4667   -1.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8536   -0.9756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0251   -0.1687    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.0690   -1.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4997   -1.7405    0.0000 O   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
  2  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  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  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
  6 17  2  0  0  0  0
  3 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 19 26  1  0  0  0  0
 18 27  2  0  0  0  0
M  END


  Mrv2104 04132303592D          

 27 28  0  0  0  0            999 V2000
   -1.4164   -5.1807    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.0808   -4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4933   -3.7126    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2738   -4.2555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3392   -4.8075    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.1876   -3.4350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5269   -3.0225    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2413   -3.4350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9558   -3.0225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6703   -3.4350    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3847   -3.0225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0992   -3.4350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3847   -2.1975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9558   -2.1975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6703   -1.7850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2413   -1.7850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9413   -3.0995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1128   -2.2925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8974   -2.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5105   -2.5896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3390   -3.3965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2952   -2.3346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4667   -1.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8536   -0.9756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0251   -0.1687    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.0690   -1.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4997   -1.7405    0.0000 O   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
  2  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  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  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
  6 17  2  0  0  0  0
  3 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 19 26  1  0  0  0  0
 18 27  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0351648

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)NC(CSC1=C(NC(Cl)=C1Cl)C(=O)C1=C(O)C=CC(Cl)=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1/C16H13Cl3N2O5S/c1-6(22)20-9(16(25)26)5-27-14-11(18)15(19)21-12(14)13(24)8-4-7(17)2-3-10(8)23/h2-4,9,21,23H,5H2,1H3,(H,20,22)(H,25,26)

> <INCHI_KEY>
IMFIITBKJNMCNR-UHFFFAOYNA-N

> <FORMULA>
C16H13Cl3N2O5S

> <MOLECULAR_WEIGHT>
451.7

> <EXACT_MASS>
449.9610758

$$$$

HEADER    PROTEIN                                 13-APR-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-APR-23         0                                  
HETATM    1 Cl   UNK     0      -2.644  -9.671   0.000  0.00  0.00          Cl+0
HETATM    2  C   UNK     0      -2.018  -8.264   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0      -2.788  -6.930   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0      -0.511  -7.944   0.000  0.00  0.00           C+0
HETATM    5 Cl   UNK     0       0.633  -8.974   0.000  0.00  0.00          Cl+0
HETATM    6  C   UNK     0      -0.350  -6.412   0.000  0.00  0.00           C+0
HETATM    7  S   UNK     0       0.983  -5.642   0.000  0.00  0.00           S+0
HETATM    8  C   UNK     0       2.317  -6.412   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.651  -5.642   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       4.985  -6.412   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0       6.318  -5.642   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.652  -6.412   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       6.318  -4.102   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       3.651  -4.102   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       4.985  -3.332   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       2.317  -3.332   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -1.757  -5.786   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.077  -4.279   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.542  -3.803   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -4.686  -4.834   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -4.366  -6.340   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -6.151  -4.358   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -6.471  -2.852   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -5.327  -1.821   0.000  0.00  0.00           C+0
HETATM   25 Cl   UNK     0      -5.647  -0.315   0.000  0.00  0.00          Cl+0
HETATM   26  C   UNK     0      -3.862  -2.297   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -0.933  -3.249   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2   17                                                       
CONECT    4    2    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7   17                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14    9   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17    6    3   18                                                  
CONECT   18   17   19   27                                                  
CONECT   19   18   20   26                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   19                                                       
CONECT   27   18                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   56    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₆H₁₃Cl₃N₂O₅S

Average Mass

451.7000 Da

Monoisotopic Mass

449.96108 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC(=O)NC(CSC1=C(NC(Cl)=C1Cl)C(=O)C1=C(O)C=CC(Cl)=C1)C(O)=O

InChI Identifier

InChI=1/C16H13Cl3N2O5S/c1-6(22)20-9(16(25)26)5-27-14-11(18)15(19)21-12(14)13(24)8-4-7(17)2-3-10(8)23/h2-4,9,21,23H,5H2,1H3,(H,20,22)(H,25,26)

InChI Key

IMFIITBKJNMCNR-UHFFFAOYNA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 501 MHz, C2D6OS, experimental)	min.lin@helmholtz-hips.de	Helmholtz Institute for Pharmaceutical Research Saarland	Min Lin	2025-10-07	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 501 MHz, C2D6OS, experimental)	min.lin@helmholtz-hips.de	Helmholtz Institute for Pharmaceutical Research Saarland	Min Lin	2025-10-07	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 501 MHz, C2D6OS, experimental)	min.lin@helmholtz-hips.de	Helmholtz Institute for Pharmaceutical Research Saarland	Min Lin	2025-10-07	View Spectrum
NOESY NMR	[¹H, ¹H] NMR Spectrum (2D, 501 MHz, C2D6OS, experimental)	min.lin@helmholtz-hips.de	Helmholtz Institute for Pharmaceutical Research Saarland	Min Lin	2025-10-07	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 501 MHz, C2D6OS, experimental)	min.lin@helmholtz-hips.de	Helmholtz Institute for Pharmaceutical Research Saarland	Min Lin	2025-10-07	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, C2D6OS, experimental)	min.lin@helmholtz-hips.de	Helmholtz Institute for Pharmaceutical Research Saarland	Min Lin	2025-10-07	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 125.75, C2D6OS, simulated)	min.lin@helmholtz-hips.de	Helmholtz Institute for Pharmaceutical Research Saarland	Min	2025-10-07	View Spectrum

Species

Species of Origin

Species Name	Source	Reference
Micromonospora sp. RB23		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 Pyrrolomycin L (NP0351648)

MOL for NP0351648 (Pyrrolomycin L)

3D MOL for NP0351648 (Pyrrolomycin L)

3D SDF for NP0351648 (Pyrrolomycin L)

3D-SDF for NP0351648 (Pyrrolomycin L)

PDB for NP0351648 (Pyrrolomycin L)

3D PDB for NP0351648 (Pyrrolomycin L)

SMILES for NP0351648 (Pyrrolomycin L)

INCHI for NP0351648 (Pyrrolomycin L)

Structure for NP0351648 (Pyrrolomycin L)

3D Structure for NP0351648 (Pyrrolomycin L)