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Showing NP-Card for Pyrrolomycin K (NP0351647)

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Record Information
Version2.0
Created at2025-10-07 10:45:16 UTC
Updated at2025-11-10 19:35:16 UTC
NP-MRD IDNP0351647
Natural Product DOIhttps://doi.org/10.57994/4715
Secondary Accession NumbersNone
Natural Product Identification
Common NamePyrrolomycin K
DescriptionNot Available
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0351647 (Pyrrolomycin K)


  Mrv2104 04132303572D          

 18 19  0  0  0  0            999 V2000
    2.0367   -0.4741    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0367   -1.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7041   -1.7840    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4888   -1.5291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3693   -1.7840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5846   -1.5291    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.6242   -2.5687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4492   -2.5687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9341   -3.2361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5986   -3.9898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0835   -4.6572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7479   -5.4109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2329   -6.0783    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9275   -5.4971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4425   -4.8297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7781   -4.0760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2932   -3.4086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7546   -3.1499    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
  3  4  1  0  0  0  0
  2  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  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
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 10 16  1  0  0  0  0
 16 17  1  0  0  0  0
  9 18  2  0  0  0  0
M  END
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3D MOL for NP0351647 (Pyrrolomycin K)

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3D SDF for NP0351647 (Pyrrolomycin K)

  Mrv2104 04132303572D          

 18 19  0  0  0  0            999 V2000
    2.0367   -0.4741    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0367   -1.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7041   -1.7840    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4888   -1.5291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3693   -1.7840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5846   -1.5291    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.6242   -2.5687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4492   -2.5687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9341   -3.2361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5986   -3.9898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0835   -4.6572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7479   -5.4109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2329   -6.0783    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9275   -5.4971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4425   -4.8297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7781   -4.0760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2932   -3.4086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7546   -3.1499    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
  3  4  1  0  0  0  0
  2  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  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
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 10 16  1  0  0  0  0
 16 17  1  0  0  0  0
  9 18  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0351647

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CN1C(Cl)=C(Cl)C=C1C(=O)C1=CC(Cl)=CC=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C12H8Cl3NO2/c1-16-9(5-8(14)12(16)15)11(18)7-4-6(13)2-3-10(7)17/h2-5,17H,1H3

> <INCHI_KEY>
NDDAWDXUDWHKBM-UHFFFAOYSA-N

> <FORMULA>
C12H8Cl3NO2

> <MOLECULAR_WEIGHT>
304.55

> <EXACT_MASS>
302.9620616

$$$$

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3D-SDF for NP0351647 (Pyrrolomycin K)
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PDB for NP0351647 (Pyrrolomycin K)
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       3.802  -0.885   0.000  0.00  0.00          Cl+0
HETATM    2  C   UNK     0       3.802  -2.425   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       5.048  -3.330   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       6.512  -2.854   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.556  -3.330   0.000  0.00  0.00           C+0
HETATM    6 Cl   UNK     0       1.091  -2.854   0.000  0.00  0.00          Cl+0
HETATM    7  C   UNK     0       3.032  -4.795   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.572  -4.795   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.477  -6.041   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.851  -7.448   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.756  -8.693   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.129 -10.100   0.000  0.00  0.00           C+0
HETATM   13 Cl   UNK     0       6.035 -11.346   0.000  0.00  0.00          Cl+0
HETATM   14  C   UNK     0       3.598 -10.261   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.693  -9.015   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.319  -7.609   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       2.414  -6.363   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       7.009  -5.880   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    5                                                  
CONECT    3    2    4    8                                                  
CONECT    4    3                                                            
CONECT    5    2    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    3    9                                                  
CONECT    9    8   10   18                                                  
CONECT   10    9   11   16                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   10   17                                                  
CONECT   17   16                                                            
CONECT   18    9                                                            
MASTER        0    0    0    0    0    0    0    0   18    0   38    0
END

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3D PDB for NP0351647 (Pyrrolomycin K)
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SMILES for NP0351647 (Pyrrolomycin K)
CN1C(Cl)=C(Cl)C=C1C(=O)C1=CC(Cl)=CC=C1O
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INCHI for NP0351647 (Pyrrolomycin K)
InChI=1S/C12H8Cl3NO2/c1-16-9(5-8(14)12(16)15)11(18)7-4-6(13)2-3-10(7)17/h2-5,17H,1H3
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View in JSmol
SynonymsNot Available
Chemical FormulaC12H8Cl3NO2
Average Mass304.5500 Da
Monoisotopic Mass302.96206 Da
IUPAC NameNot Available
Traditional NameNot Available
CAS Registry NumberNot Available
SMILES
CN1C(Cl)=C(Cl)C=C1C(=O)C1=CC(Cl)=CC=C1O
InChI Identifier
InChI=1S/C12H8Cl3NO2/c1-16-9(5-8(14)12(16)15)11(18)7-4-6(13)2-3-10(7)17/h2-5,17H,1H3
InChI KeyNDDAWDXUDWHKBM-UHFFFAOYSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR1H NMR Spectrum (1D, 501 MHz, C3D6O, experimental)min.lin@helmholtz-hips.deHelmholtz Institute for Pharmaceutical Research SaarlandMin Lin2025-10-07View Spectrum
HSQC NMR[1H, 13C] NMR Spectrum (2D, 501 MHz, C3D6O, experimental)min.lin@helmholtz-hips.deHelmholtz Institute for Pharmaceutical Research SaarlandMin Lin2025-10-07View Spectrum
HMBC NMR[1H, 13C] NMR Spectrum (2D, 501 MHz, C3D6O, experimental)min.lin@helmholtz-hips.deHelmholtz Institute for Pharmaceutical Research SaarlandMin Lin2025-10-07View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, C3D6O, experimental)min.lin@helmholtz-hips.deHelmholtz Institute for Pharmaceutical Research SaarlandMin Lin2025-10-07View Spectrum
COSY NMR[1H, 1H] NMR Spectrum (2D, 501 MHz, C3D6O, experimental)min.lin@helmholtz-hips.deHelmholtz Institute for Pharmaceutical Research SaarlandMin Lin2025-10-07View Spectrum
Predicted Spectra
Not Available
Chemical Shift Submissions
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 125.75, C3D6O, simulated)min.lin@helmholtz-hips.deHelmholtz Institute for Pharmaceutical Research SaarlandMin2025-10-07View Spectrum
Species
Species of Origin
Species NameSourceReference
Micromonospora sp. RB23
      Not Available
Chemical Taxonomy
ClassificationNot classified
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
External LinksNot Available
References
General References