NP-MRD: Showing NP-Card for Roquefortine H (NP0009030)

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Record Information

Version

2.0

Created at

2020-12-09 06:29:48 UTC

Updated at

2021-07-15 17:02:06 UTC

NP-MRD ID

NP0009030

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Roquefortine H

Provided By

NPAtlas

Description

Roquefortine H is found in Penicillium sp. F23-2. Roquefortine H was first documented in 2010 (PMID: 20186171). Based on a literature review very few articles have been published on (1S,4E,9R)-6-hydroxy-4-{[1-(2-methyl-4-oxopentan-2-yl)-1H-imidazol-4-yl]methylidene}-9-(2-methylbut-3-en-2-yl)-2,5,16-triazatetracyclo[7.7.0.0²,⁷.0¹⁰,¹⁵]Hexadeca-5,10,12,14-tetraen-3-one.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242106323D          

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M  END

     RDKit          3D

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M  END


  Mrv1652306242106323D          

 69 73  0  0  0  0            999 V2000
   -3.8651    1.3729   -3.4074 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1128   -0.3737   -0.8681 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.9573   -1.3038    0.9164 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 37  1  0  0  0  0
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 35 69  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0009030

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C([H])=C([H])C(C([H])([H])[H])(C([H])([H])[H])[C@]12C3=C([H])C([H])=C([H])C([H])=C3N([H])[C@@]1([H])N1C(=O)\C(N([H])C(=O)[C@]1([H])C2([H])[H])=C(\[H])C1=C([H])N(C([H])=N1)C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C(=O)C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C28H33N5O3/c1-7-26(3,4)28-14-22-23(35)30-21(12-18-15-32(16-29-18)27(5,6)13-17(2)34)24(36)33(22)25(28)31-20-11-9-8-10-19(20)28/h7-12,15-16,22,25,31H,1,13-14H2,2-6H3,(H,30,35)/b21-12+/t22-,25-,28+/m0/s1

> <INCHI_KEY>
IOMOQUZQAXSJJI-NPCLQBQOSA-N

> <FORMULA>
C28H33N5O3

> <MOLECULAR_WEIGHT>
487.604

> <EXACT_MASS>
487.258339943

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
69

> <JCHEM_AVERAGE_POLARIZABILITY>
53.59989606628762

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,4E,7S,9R)-4-{[1-(2-methyl-4-oxopentan-2-yl)-1H-imidazol-4-yl]methylidene}-9-(2-methylbut-3-en-2-yl)-2,5,16-triazatetracyclo[7.7.0.0^{2,7}.0^{10,15}]hexadeca-10,12,14-triene-3,6-dione

> <ALOGPS_LOGP>
3.94

> <JCHEM_LOGP>
2.515351439666667

> <ALOGPS_LOGS>
-4.42

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.146495548818304

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.709804185864158

> <JCHEM_PKA_STRONGEST_BASIC>
5.807960369362526

> <JCHEM_POLAR_SURFACE_AREA>
96.33

> <JCHEM_REFRACTIVITY>
139.4648

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.84e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,4E,7S,9R)-4-{[1-(2-methyl-4-oxopentan-2-yl)imidazol-4-yl]methylidene}-9-(2-methylbut-3-en-2-yl)-2,5,16-triazatetracyclo[7.7.0.0^{2,7}.0^{10,15}]hexadeca-10,12,14-triene-3,6-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 69 73  0  0  0  0  0  0  0  0999 V2000
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   -2.1009    3.7556    1.5152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1188    4.2006    2.8437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0394    2.7522    2.7810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0104    0.7215    1.3382 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  3  2  1  6
  3  4  1  0
  3  5  1  0
  6  3  1  0
  6  7  1  1
  7  8  1  0
  8  9  1  0
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 29  6  1  0
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 33 67  1  0
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 35 69  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0      -3.865   1.373  -3.407  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.595   1.225  -2.314  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.611  -0.038  -1.557  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.032  -0.369  -1.085  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.204  -1.144  -2.482  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.718  -0.004  -0.345  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.825  -1.358   0.338  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.435  -1.592   0.894  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.056  -3.024   0.841  0.00  0.00           C+0
HETATM   10  O   UNK     0      -2.947  -3.912   0.808  0.00  0.00           O+0
HETATM   11  N   UNK     0      -0.670  -3.334   0.829  0.00  0.00           N+0
HETATM   12  C   UNK     0       0.319  -2.388   0.427  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.604  -2.651   0.427  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.668  -1.754   0.032  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.817  -1.635   0.835  0.00  0.00           C+0
HETATM   16  N   UNK     0       4.693  -0.786   0.271  0.00  0.00           N+0
HETATM   17  C   UNK     0       6.006  -0.400   0.800  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.949  -1.594   0.602  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.941  -0.134   2.278  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.577   0.735   0.018  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.749   1.956   0.032  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.209   3.152  -0.704  0.00  0.00           C+0
HETATM   23  O   UNK     0       4.708   1.976   0.639  0.00  0.00           O+0
HETATM   24  C   UNK     0       4.113  -0.374  -0.868  0.00  0.00           C+0
HETATM   25  N   UNK     0       2.911  -0.961  -0.990  0.00  0.00           N+0
HETATM   26  C   UNK     0      -0.159  -1.078   0.027  0.00  0.00           C+0
HETATM   27  O   UNK     0       0.661  -0.169  -0.344  0.00  0.00           O+0
HETATM   28  N   UNK     0      -1.550  -0.821   0.054  0.00  0.00           N+0
HETATM   29  C   UNK     0      -2.280   0.185  -0.696  0.00  0.00           C+0
HETATM   30  N   UNK     0      -1.882   1.481  -0.188  0.00  0.00           N+0
HETATM   31  C   UNK     0      -2.946   1.939   0.650  0.00  0.00           C+0
HETATM   32  C   UNK     0      -2.952   3.081   1.464  0.00  0.00           C+0
HETATM   33  C   UNK     0      -4.084   3.315   2.198  0.00  0.00           C+0
HETATM   34  C   UNK     0      -5.184   2.486   2.163  0.00  0.00           C+0
HETATM   35  C   UNK     0      -5.162   1.373   1.362  0.00  0.00           C+0
HETATM   36  C   UNK     0      -4.031   1.095   0.596  0.00  0.00           C+0
HETATM   37  H   UNK     0      -3.231   0.614  -3.840  0.00  0.00           H+0
HETATM   38  H   UNK     0      -3.864   2.325  -3.965  0.00  0.00           H+0
HETATM   39  H   UNK     0      -5.190   2.059  -1.979  0.00  0.00           H+0
HETATM   40  H   UNK     0      -6.534  -0.980  -1.902  0.00  0.00           H+0
HETATM   41  H   UNK     0      -6.644   0.525  -0.914  0.00  0.00           H+0
HETATM   42  H   UNK     0      -6.042  -1.039  -0.215  0.00  0.00           H+0
HETATM   43  H   UNK     0      -4.547  -0.907  -3.532  0.00  0.00           H+0
HETATM   44  H   UNK     0      -4.821  -2.059  -2.228  0.00  0.00           H+0
HETATM   45  H   UNK     0      -3.132  -1.389  -2.483  0.00  0.00           H+0
HETATM   46  H   UNK     0      -4.088  -2.176  -0.329  0.00  0.00           H+0
HETATM   47  H   UNK     0      -4.557  -1.253   1.156  0.00  0.00           H+0
HETATM   48  H   UNK     0      -2.441  -1.193   1.928  0.00  0.00           H+0
HETATM   49  H   UNK     0      -0.345  -4.276   1.118  0.00  0.00           H+0
HETATM   50  H   UNK     0       1.848  -3.678   0.772  0.00  0.00           H+0
HETATM   51  H   UNK     0       3.998  -2.140   1.776  0.00  0.00           H+0
HETATM   52  H   UNK     0       7.957  -1.304   0.916  0.00  0.00           H+0
HETATM   53  H   UNK     0       6.851  -1.893  -0.451  0.00  0.00           H+0
HETATM   54  H   UNK     0       6.508  -2.413   1.222  0.00  0.00           H+0
HETATM   55  H   UNK     0       5.360   0.761   2.533  0.00  0.00           H+0
HETATM   56  H   UNK     0       6.994  -0.072   2.639  0.00  0.00           H+0
HETATM   57  H   UNK     0       5.529  -1.061   2.759  0.00  0.00           H+0
HETATM   58  H   UNK     0       6.770   0.403  -1.025  0.00  0.00           H+0
HETATM   59  H   UNK     0       7.547   1.015   0.524  0.00  0.00           H+0
HETATM   60  H   UNK     0       6.542   3.979  -0.043  0.00  0.00           H+0
HETATM   61  H   UNK     0       7.095   2.900  -1.349  0.00  0.00           H+0
HETATM   62  H   UNK     0       5.446   3.540  -1.417  0.00  0.00           H+0
HETATM   63  H   UNK     0       4.587   0.336  -1.564  0.00  0.00           H+0
HETATM   64  H   UNK     0      -2.064   0.115  -1.797  0.00  0.00           H+0
HETATM   65  H   UNK     0      -1.004   1.976  -0.392  0.00  0.00           H+0
HETATM   66  H   UNK     0      -2.101   3.756   1.515  0.00  0.00           H+0
HETATM   67  H   UNK     0      -4.119   4.201   2.844  0.00  0.00           H+0
HETATM   68  H   UNK     0      -6.039   2.752   2.781  0.00  0.00           H+0
HETATM   69  H   UNK     0      -6.010   0.722   1.338  0.00  0.00           H+0
CONECT    1    2   37   38                                                  
CONECT    2    1    3   39                                                  
CONECT    3    2    4    5    6                                             
CONECT    4    3   40   41   42                                             
CONECT    5    3   43   44   45                                             
CONECT    6    3    7   29   36                                             
CONECT    7    6    8   46   47                                             
CONECT    8    7    9   28   48                                             
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   49                                                  
CONECT   12   11   13   26                                                  
CONECT   13   12   14   50                                                  
CONECT   14   13   15   25                                                  
CONECT   15   14   16   51                                                  
CONECT   16   15   17   24                                                  
CONECT   17   16   18   19   20                                             
CONECT   18   17   52   53   54                                             
CONECT   19   17   55   56   57                                             
CONECT   20   17   21   58   59                                             
CONECT   21   20   22   23                                                  
CONECT   22   21   60   61   62                                             
CONECT   23   21                                                            
CONECT   24   16   25   63                                                  
CONECT   25   24   14                                                       
CONECT   26   12   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29    8                                                  
CONECT   29   28   30    6   64                                             
CONECT   30   29   31   65                                                  
CONECT   31   30   32   36                                                  
CONECT   32   31   33   66                                                  
CONECT   33   32   34   67                                                  
CONECT   34   33   35   68                                                  
CONECT   35   34   36   69                                                  
CONECT   36   35   31    6                                                  
CONECT   37    1                                                            
CONECT   38    1                                                            
CONECT   39    2                                                            
CONECT   40    4                                                            
CONECT   41    4                                                            
CONECT   42    4                                                            
CONECT   43    5                                                            
CONECT   44    5                                                            
CONECT   45    5                                                            
CONECT   46    7                                                            
CONECT   47    7                                                            
CONECT   48    8                                                            
CONECT   49   11                                                            
CONECT   50   13                                                            
CONECT   51   15                                                            
CONECT   52   18                                                            
CONECT   53   18                                                            
CONECT   54   18                                                            
CONECT   55   19                                                            
CONECT   56   19                                                            
CONECT   57   19                                                            
CONECT   58   20                                                            
CONECT   59   20                                                            
CONECT   60   22                                                            
CONECT   61   22                                                            
CONECT   62   22                                                            
CONECT   63   24                                                            
CONECT   64   29                                                            
CONECT   65   30                                                            
CONECT   66   32                                                            
CONECT   67   33                                                            
CONECT   68   34                                                            
CONECT   69   35                                                            
MASTER        0    0    0    0    0    0    0    0   69    0  146    0
END

RDKit          3D

69 73  0  0  0  0  0  0  0  0999 V2000
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 18 52  1  0
 18 53  1  0
 18 54  1  0
 19 55  1  0
 19 56  1  0
 19 57  1  0
 20 58  1  0
 20 59  1  0
 22 60  1  0
 22 61  1  0
 22 62  1  0
 24 63  1  0
 29 64  1  6
 30 65  1  0
 32 66  1  0
 33 67  1  0
 34 68  1  0
 35 69  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₂₈H₃₃N₅O₃

Average Mass

487.6040 Da

Monoisotopic Mass

487.25834 Da

IUPAC Name

(1S,4E,7S,9R)-4-{[1-(2-methyl-4-oxopentan-2-yl)-1H-imidazol-4-yl]methylidene}-9-(2-methylbut-3-en-2-yl)-2,5,16-triazatetracyclo[7.7.0.0^{2,7}.0^{10,15}]hexadeca-10,12,14-triene-3,6-dione

Traditional Name

(1S,4E,7S,9R)-4-{[1-(2-methyl-4-oxopentan-2-yl)imidazol-4-yl]methylidene}-9-(2-methylbut-3-en-2-yl)-2,5,16-triazatetracyclo[7.7.0.0^{2,7}.0^{10,15}]hexadeca-10,12,14-triene-3,6-dione

CAS Registry Number

Not Available

SMILES

CC(=O)CC(C)(C)N1C=NC(\C=C2\NC(=O)C3C[C@@]4([C@@H](NC5=CC=CC=C45)N3C2=O)C(C)(C)C=C)=C1

InChI Identifier

InChI=1S/C28H33N5O3/c1-7-26(3,4)28-14-22-23(35)30-21(12-18-15-32(16-29-18)27(5,6)13-17(2)34)24(36)33(22)25(28)31-20-11-9-8-10-19(20)28/h7-12,15-16,22,25,31H,1,13-14H2,2-6H3,(H,30,35)/b21-12+/t22?,25-,28+/m0/s1

InChI Key

IOMOQUZQAXSJJI-NPCLQBQOSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Penicillium sp. F23-2	NPAtlas	20186171

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
logP	3.94	ALOGPS
logP	2.52	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	11.71	ChemAxon
pKa (Strongest Basic)	5.81	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	96.33 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	139.46 m³·mol⁻¹	ChemAxon
Polarizability	53.6 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA004799

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78436805

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

46894051

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Du L, Feng T, Zhao B, Li D, Cai S, Zhu T, Wang F, Xiao X, Gu Q: Alkaloids from a deep ocean sediment-derived fungus Penicillium sp. and their antitumor activities. J Antibiot (Tokyo). 2010 Apr;63(4):165-70. doi: 10.1038/ja.2010.11. Epub 2010 Feb 26. [PubMed:20186171 ]

Showing NP-Card for Roquefortine H (NP0009030)

MOL for NP0009030 (Roquefortine H)

3D MOL for NP0009030 (Roquefortine H)

3D SDF for NP0009030 (Roquefortine H)

3D-SDF for NP0009030 (Roquefortine H)

PDB for NP0009030 (Roquefortine H)

3D PDB for NP0009030 (Roquefortine H)

SMILES for NP0009030 (Roquefortine H)

INCHI for NP0009030 (Roquefortine H)

Structure for NP0009030 (Roquefortine H)

3D Structure for NP0009030 (Roquefortine H)