NP-MRD: Showing NP-Card for 5-[4-(6,7-dihydroxyquinolin-5-yl)-1-{3-[(3s)-3-methylazecan-1-yl]propyl}pyrrol-3-yl]quinoline-6,7-diol (NP0257428)

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Record Information

Version

2.0

Created at

2022-09-07 22:33:03 UTC

Updated at

2022-09-07 22:33:03 UTC

NP-MRD ID

NP0257428

Secondary Accession Numbers

None

Natural Product Identification

Common Name

5-[4-(6,7-dihydroxyquinolin-5-yl)-1-{3-[(3s)-3-methylazecan-1-yl]propyl}pyrrol-3-yl]quinoline-6,7-diol

Description

Isohalitulin belongs to the class of organic compounds known as hydroxyquinolines. Hydroxyquinolines are compounds containing a quinoline moiety bearing a hydroxyl group. Based on a literature review very few articles have been published on isohalitulin.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309082200332D          

 43 48  0  0  1  0            999 V2000
    3.4824   -3.5721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3029   -3.4858    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6384   -2.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4589   -2.6459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9438   -3.3134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6083   -4.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0932   -4.7345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7577   -5.4882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9372   -5.5744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4522   -4.9070    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6318   -4.9932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1468   -4.3257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3264   -4.4120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414   -3.7445    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7615   -2.9599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1946   -1.8980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4184   -1.3460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8579    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7878   -4.1533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  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
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 29 42  2  0  0  0  0
 14 42  1  0  0  0  0
 10 43  1  0  0  0  0
  2 43  1  0  0  0  0
M  END

     RDKit          3D

 83 88  0  0  0  0  0  0  0  0999 V2000
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  2  3  1  0
  3  4  1  0
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M  END


  Mrv1652309082200332D          

 43 48  0  0  1  0            999 V2000
    3.4824   -3.5721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1508   -0.8361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5924   -2.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4208   -3.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0339   -3.5541    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8624   -4.3611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0778   -4.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4647   -4.0640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6362   -3.2570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0392   -0.9019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0964   -2.9599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7878   -4.1533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  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
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 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  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 17 28  2  0  0  0  0
 23 28  1  0  0  0  0
 16 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 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
 30 41  2  0  0  0  0
 36 41  1  0  0  0  0
 29 42  2  0  0  0  0
 14 42  1  0  0  0  0
 10 43  1  0  0  0  0
  2 43  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0257428

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@H]1CCCCCCCN(CCCN2C=C(C(=C2)C2=C3C=CC=NC3=CC(O)=C2O)C2=C3C=CC=NC3=CC(O)=C2O)C1

> <INCHI_IDENTIFIER>
InChI=1S/C35H40N4O4/c1-23-10-5-3-2-4-6-15-38(20-23)16-9-17-39-21-26(32-24-11-7-13-36-28(24)18-30(40)34(32)42)27(22-39)33-25-12-8-14-37-29(25)19-31(41)35(33)43/h7-8,11-14,18-19,21-23,40-43H,2-6,9-10,15-17,20H2,1H3/t23-/m0/s1

> <INCHI_KEY>
LGDWVQUZDQKWEQ-QHCPKHFHSA-N

> <FORMULA>
C35H40N4O4

> <MOLECULAR_WEIGHT>
580.729

> <EXACT_MASS>
580.304955784

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
83

> <JCHEM_AVERAGE_POLARIZABILITY>
64.81331458520124

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-[4-(6,7-dihydroxyquinolin-5-yl)-1-{3-[(3S)-3-methylazecan-1-yl]propyl}-1H-pyrrol-3-yl]quinoline-6,7-diol

> <JCHEM_LOGP>
5.108277955948953

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
8.214864615298957

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.614427139670879

> <JCHEM_PKA_STRONGEST_BASIC>
11.239660352511567

> <JCHEM_POLAR_SURFACE_AREA>
114.87

> <JCHEM_REFRACTIVITY>
169.65419999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
5-[4-(6,7-dihydroxyquinolin-5-yl)-1-{3-[(3S)-3-methylazecan-1-yl]propyl}pyrrol-3-yl]quinoline-6,7-diol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 08-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-SEP-22         0                                  
HETATM    1  C   UNK     0       6.500  -6.668   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.032  -6.507   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.658  -5.100   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.190  -4.939   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.095  -6.185   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.469  -7.592   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      11.374  -8.838   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.748 -10.245   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.216 -10.406   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       8.311  -9.160   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0       6.779  -9.321   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.874  -8.075   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.343  -8.236   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0       3.437  -6.990   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0       1.897  -6.990   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.421  -5.525   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.043  -5.049   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.363  -3.543   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       0.781  -2.512   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -1.828  -3.067   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -2.148  -1.561   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -2.972  -4.098   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.652  -5.604   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0      -3.797  -6.634   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0      -3.476  -8.141   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.012  -8.617   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.867  -7.586   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.188  -6.080   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -0.073  -1.684   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   37  N   UNK     0       5.335   0.000   0.000  0.00  0.00           N+0
HETATM   38  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       3.913  -5.525   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       8.937  -7.753   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   43                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   43                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   42                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   29                                                  
CONECT   17   16   18   28                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24   28                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   17   23                                                  
CONECT   29   16   30   42                                                  
CONECT   30   29   31   41                                                  
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35   37   41                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   30   36                                                  
CONECT   42   29   14                                                       
CONECT   43   10    2                                                       
MASTER        0    0    0    0    0    0    0    0   43    0   96    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₅H₄₀N₄O₄

Average Mass

580.7290 Da

Monoisotopic Mass

580.30496 Da

IUPAC Name

5-[4-(6,7-dihydroxyquinolin-5-yl)-1-{3-[(3S)-3-methylazecan-1-yl]propyl}-1H-pyrrol-3-yl]quinoline-6,7-diol

Traditional Name

5-[4-(6,7-dihydroxyquinolin-5-yl)-1-{3-[(3S)-3-methylazecan-1-yl]propyl}pyrrol-3-yl]quinoline-6,7-diol

CAS Registry Number

Not Available

SMILES

C[C@H]1CCCCCCCN(CCCN2C=C(C(=C2)C2=C3C=CC=NC3=CC(O)=C2O)C2=C3C=CC=NC3=CC(O)=C2O)C1

InChI Identifier

InChI=1S/C35H40N4O4/c1-23-10-5-3-2-4-6-15-38(20-23)16-9-17-39-21-26(32-24-11-7-13-36-28(24)18-30(40)34(32)42)27(22-39)33-25-12-8-14-37-29(25)19-31(41)35(33)43/h7-8,11-14,18-19,21-23,40-43H,2-6,9-10,15-17,20H2,1H3/t23-/m0/s1

InChI Key

LGDWVQUZDQKWEQ-QHCPKHFHSA-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 hydroxyquinolines. Hydroxyquinolines are compounds containing a quinoline moiety bearing a hydroxyl group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Quinolines and derivatives

Sub Class

Hydroxyquinolines

Direct Parent

Hydroxyquinolines

Alternative Parents

Substituents

Hydroxyquinoline
1-hydroxy-2-unsubstituted benzenoid
Phenol
Pyridine
Benzenoid
Substituted pyrrole
Heteroaromatic compound
Pyrrole
Tertiary aliphatic amine
Tertiary amine
Azacycle
Hydrocarbon derivative
Organic oxygen compound
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Amine
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	5.11	ChemAxon
pKa (Strongest Acidic)	7.61	ChemAxon
pKa (Strongest Basic)	11.24	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	114.87 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	169.65 m³·mol⁻¹	ChemAxon
Polarizability	64.81 Å³	ChemAxon
Number of Rings	6	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

24684223

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

135929543

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 5-[4-(6,7-dihydroxyquinolin-5-yl)-1-{3-[(3s)-3-methylazecan-1-yl]propyl}pyrrol-3-yl]quinoline-6,7-diol (NP0257428)

MOL for NP0257428 (5-[4-(6,7-dihydroxyquinolin-5-yl)-1-{3-[(3s)-3-methylazecan-1-yl]propyl}pyrrol-3-yl]quinoline-6,7-diol)

3D MOL for NP0257428 (5-[4-(6,7-dihydroxyquinolin-5-yl)-1-{3-[(3s)-3-methylazecan-1-yl]propyl}pyrrol-3-yl]quinoline-6,7-diol)

3D SDF for NP0257428 (5-[4-(6,7-dihydroxyquinolin-5-yl)-1-{3-[(3s)-3-methylazecan-1-yl]propyl}pyrrol-3-yl]quinoline-6,7-diol)

3D-SDF for NP0257428 (5-[4-(6,7-dihydroxyquinolin-5-yl)-1-{3-[(3s)-3-methylazecan-1-yl]propyl}pyrrol-3-yl]quinoline-6,7-diol)

PDB for NP0257428 (5-[4-(6,7-dihydroxyquinolin-5-yl)-1-{3-[(3s)-3-methylazecan-1-yl]propyl}pyrrol-3-yl]quinoline-6,7-diol)

3D PDB for NP0257428 (5-[4-(6,7-dihydroxyquinolin-5-yl)-1-{3-[(3s)-3-methylazecan-1-yl]propyl}pyrrol-3-yl]quinoline-6,7-diol)

SMILES for NP0257428 (5-[4-(6,7-dihydroxyquinolin-5-yl)-1-{3-[(3s)-3-methylazecan-1-yl]propyl}pyrrol-3-yl]quinoline-6,7-diol)

INCHI for NP0257428 (5-[4-(6,7-dihydroxyquinolin-5-yl)-1-{3-[(3s)-3-methylazecan-1-yl]propyl}pyrrol-3-yl]quinoline-6,7-diol)

Structure for NP0257428 (5-[4-(6,7-dihydroxyquinolin-5-yl)-1-{3-[(3s)-3-methylazecan-1-yl]propyl}pyrrol-3-yl]quinoline-6,7-diol)

3D Structure for NP0257428 (5-[4-(6,7-dihydroxyquinolin-5-yl)-1-{3-[(3s)-3-methylazecan-1-yl]propyl}pyrrol-3-yl]quinoline-6,7-diol)