NP-MRD: Showing NP-Card for 4,5-dibromo-n-{[(2r,6s,10s,11r,12r,13r,14r)-14-chloro-13-{[(4,5-dibromo-1h-pyrrol-2-yl)formamido]methyl}-10-hydroxy-4,8-diimino-2-methoxy-3,5,7,9-tetraazatetracyclo[9.3.0.0¹,⁵.0⁶,¹⁰]tetradecan-12-yl]methyl}-1h-pyrrole-2-carboxamide (NP0252294)

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Record Information

Version

2.0

Created at

2022-09-07 15:45:28 UTC

Updated at

2022-09-07 15:45:28 UTC

NP-MRD ID

NP0252294

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4,5-dibromo-n-{[(2r,6s,10s,11r,12r,13r,14r)-14-chloro-13-{[(4,5-dibromo-1h-pyrrol-2-yl)formamido]methyl}-10-hydroxy-4,8-diimino-2-methoxy-3,5,7,9-tetraazatetracyclo[9.3.0.0¹,⁵.0⁶,¹⁰]tetradecan-12-yl]methyl}-1h-pyrrole-2-carboxamide

Description

Axinellamine D belongs to the class of organic compounds known as iridoids and derivatives. These are monoterpenes containing a skeleton structurally characterized by the presence of a cylopentane fused to a pyran ( forming a 4,7-dimethylcyclopenta[c]pyran), or a derivative where the pentane moiety is open. Based on a literature review very few articles have been published on Axinellamine D.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072217452D          

 42 47  0  0  1  0            999 V2000
   -0.1662    2.4297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4468    1.8777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2315    2.1326    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4864    2.9172    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3114    2.9172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7963    3.5847    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5663    2.1326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2338    1.6477    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0588    1.6477    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3137    0.8631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0983    0.6081    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6463    0.3782    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9788    0.8631    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7239    0.0785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1538    0.8631    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4864    0.3782    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4864   -0.4468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7719   -0.8593    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7719   -1.6843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3796   -3.0889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2023    1.2543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4487    0.9187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8989    1.6477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
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  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
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  8  9  1  0  0  0  0
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 12 13  1  0  0  0  0
  8 13  1  0  0  0  0
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  3 42  1  0  0  0  0
 15 42  1  0  0  0  0
  7 42  1  0  0  0  0
M  END

     RDKit          3D

 67 72  0  0  0  0  0  0  0  0999 V2000
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 15 52  1  6
M  END


  Mrv1652309072217452D          

 42 47  0  0  1  0            999 V2000
   -0.1662    2.4297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4468    1.8777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2315    2.1326    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.3114    2.9172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2023    1.2543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3739    2.0613    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4487    0.9187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0739    1.6477    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2489    1.6477    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.8989    1.6477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  8  7  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  1  0  0  0
 15 13  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 21 27  1  0  0  0  0
 16 28  1  0  0  0  0
 28 29  1  6  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 33 39  1  0  0  0  0
 28 40  1  0  0  0  0
 40 41  1  1  0  0  0
 40 42  1  0  0  0  0
  3 42  1  0  0  0  0
 15 42  1  0  0  0  0
  7 42  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0252294

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CO[C@H]1NC(=N)N2[C@@H]3NC(=N)N[C@]3(O)[C@@H]3[C@@H](CNC(=O)C4=CC(Br)=C(Br)N4)[C@H](CNC(=O)C4=CC(Br)=C(Br)N4)[C@@H](Cl)C123

> <INCHI_IDENTIFIER>
InChI=1S/C23H25Br4ClN10O4/c1-42-19-22-12(23(41)18(35-20(29)37-23)38(22)21(30)36-19)6(4-31-16(39)10-2-8(24)14(26)33-10)7(13(22)28)5-32-17(40)11-3-9(25)15(27)34-11/h2-3,6-7,12-13,18-19,33-34,41H,4-5H2,1H3,(H2,30,36)(H,31,39)(H,32,40)(H3,29,35,37)/t6-,7-,12+,13+,18-,19+,22?,23-/m0/s1

> <INCHI_KEY>
AQAOHVWNFBHMEO-WTRNIOSNSA-N

> <FORMULA>
C23H25Br4ClN10O4

> <MOLECULAR_WEIGHT>
860.59

> <EXACT_MASS>
855.848229

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
67

> <JCHEM_AVERAGE_POLARIZABILITY>
68.20766709977043

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,5-dibromo-N-{[(2R,6S,10S,11R,12R,13R,14R)-14-chloro-13-{[(4,5-dibromo-1H-pyrrol-2-yl)formamido]methyl}-10-hydroxy-4,8-diimino-2-methoxy-3,5,7,9-tetraazatetracyclo[9.3.0.0^{1,5}.0^{6,10}]tetradecan-12-yl]methyl}-1H-pyrrole-2-carboxamide

> <JCHEM_LOGP>
1.516698583666667

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
12.0453490507314

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.397871529960675

> <JCHEM_PKA_STRONGEST_BASIC>
8.410240648642757

> <JCHEM_POLAR_SURFACE_AREA>
206.26999999999998

> <JCHEM_REFRACTIVITY>
185.9818

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
4,5-dibromo-N-{[(2R,6S,10S,11R,12R,13R,14R)-14-chloro-13-{[(4,5-dibromo-1H-pyrrol-2-yl)formamido]methyl}-10-hydroxy-4,8-diimino-2-methoxy-3,5,7,9-tetraazatetracyclo[9.3.0.0^{1,5}.0^{6,10}]tetradecan-12-yl]methyl}-1H-pyrrole-2-carboxamide

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0      -0.310   4.535   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       0.834   3.505   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       2.299   3.981   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0       2.775   5.446   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       4.315   5.446   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       5.220   6.691   0.000  0.00  0.00           N+0
HETATM    7  N   UNK     0       4.791   3.981   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       6.036   3.076   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       7.576   3.076   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       8.052   1.611   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       9.517   1.135   0.000  0.00  0.00           N+0
HETATM   12  N   UNK     0       6.806   0.706   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0       5.561   1.611   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       5.085   0.146   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       4.021   1.611   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.775   0.706   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.775  -0.834   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0       1.441  -1.604   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0       1.441  -3.144   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       0.107  -3.914   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       2.775  -3.914   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.181  -3.288   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.212  -4.432   0.000  0.00  0.00           C+0
HETATM   24 Br   UNK     0       6.744  -4.271   0.000  0.00  0.00          Br+0
HETATM   25  C   UNK     0       4.442  -5.766   0.000  0.00  0.00           C+0
HETATM   26 Br   UNK     0       5.068  -7.173   0.000  0.00  0.00          Br+0
HETATM   27  N   UNK     0       2.936  -5.446   0.000  0.00  0.00           N+0
HETATM   28  C   UNK     0       1.529   1.611   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.064   1.135   0.000  0.00  0.00           C+0
HETATM   30  N   UNK     0      -0.256  -0.371   0.000  0.00  0.00           N+0
HETATM   31  C   UNK     0      -1.721  -0.847   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -2.041  -2.353   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -2.865   0.183   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -4.371  -0.137   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -5.141   1.197   0.000  0.00  0.00           C+0
HETATM   36 Br   UNK     0      -6.673   1.358   0.000  0.00  0.00          Br+0
HETATM   37  C   UNK     0      -4.111   2.341   0.000  0.00  0.00           C+0
HETATM   38 Br   UNK     0      -4.431   3.848   0.000  0.00  0.00          Br+0
HETATM   39  N   UNK     0      -2.704   1.715   0.000  0.00  0.00           N+0
HETATM   40  C   UNK     0       2.005   3.076   0.000  0.00  0.00           C+0
HETATM   41 Cl   UNK     0       0.465   3.076   0.000  0.00  0.00          Cl+0
HETATM   42  C   UNK     0       3.545   3.076   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   42                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   42                                                  
CONECT    8    7    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12    8   14   15                                             
CONECT   14   13                                                            
CONECT   15   13   16   42                                                  
CONECT   16   15   17   28                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   27                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   21                                                       
CONECT   28   16   29   40                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   39                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   33                                                       
CONECT   40   28   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40    3   15    7                                             
MASTER        0    0    0    0    0    0    0    0   42    0   94    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₃H₂₅Br₄ClN₁₀O₄

Average Mass

860.5900 Da

Monoisotopic Mass

855.84823 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CO[C@H]1NC(=N)N2[C@@H]3NC(=N)N[C@]3(O)[C@@H]3[C@@H](CNC(=O)C4=CC(Br)=C(Br)N4)[C@H](CNC(=O)C4=CC(Br)=C(Br)N4)[C@@H](Cl)C123

InChI Identifier

InChI=1S/C23H25Br4ClN10O4/c1-42-19-22-12(23(41)18(35-20(29)37-23)38(22)21(30)36-19)6(4-31-16(39)10-2-8(24)14(26)33-10)7(13(22)28)5-32-17(40)11-3-9(25)15(27)34-11/h2-3,6-7,12-13,18-19,33-34,41H,4-5H2,1H3,(H2,30,36)(H,31,39)(H,32,40)(H3,29,35,37)/t6-,7-,12+,13+,18-,19+,22?,23-/m0/s1

InChI Key

AQAOHVWNFBHMEO-WTRNIOSNSA-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 iridoids and derivatives. These are monoterpenes containing a skeleton structurally characterized by the presence of a cylopentane fused to a pyran ( forming a 4,7-dimethylcyclopenta[c]pyran), or a derivative where the pentane moiety is open.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Monoterpenoids

Direct Parent

Iridoids and derivatives

Alternative Parents

Substituents

11-noriridane monoterpenoid
Aromatic monoterpenoid
2-heteroaryl carboxamide
Pyrrole-2-carboxylic acid or derivatives
Pyrrole-2-carboxamide
Substituted pyrrole
Aryl halide
Aryl bromide
Heteroaromatic compound
Pyrrolidine
Pyrrole
Imidazolidine
Secondary carboxylic acid amide
Guanidine
Carboxamide group
Azacycle
Organoheterocyclic compound
Carboximidamide
Carboxylic acid derivative
Alkanolamine
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organochloride
Organobromide
Organohalogen compound
Imine
Alkyl halide
Alkyl chloride
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

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00027912

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

100962378

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 4,5-dibromo-n-{[(2r,6s,10s,11r,12r,13r,14r)-14-chloro-13-{[(4,5-dibromo-1h-pyrrol-2-yl)formamido]methyl}-10-hydroxy-4,8-diimino-2-methoxy-3,5,7,9-tetraazatetracyclo[9.3.0.0¹,⁵.0⁶,¹⁰]tetradecan-12-yl]methyl}-1h-pyrrole-2-carboxamide (NP0252294)

MOL for NP0252294 (4,5-dibromo-n-{[(2r,6s,10s,11r,12r,13r,14r)-14-chloro-13-{[(4,5-dibromo-1h-pyrrol-2-yl)formamido]methyl}-10-hydroxy-4,8-diimino-2-methoxy-3,5,7,9-tetraazatetracyclo[9.3.0.0¹,⁵.0⁶,¹⁰]tetradecan-12-yl]methyl}-1h-pyrrole-2-carboxamide)

3D MOL for NP0252294 (4,5-dibromo-n-{[(2r,6s,10s,11r,12r,13r,14r)-14-chloro-13-{[(4,5-dibromo-1h-pyrrol-2-yl)formamido]methyl}-10-hydroxy-4,8-diimino-2-methoxy-3,5,7,9-tetraazatetracyclo[9.3.0.0¹,⁵.0⁶,¹⁰]tetradecan-12-yl]methyl}-1h-pyrrole-2-carboxamide)

3D SDF for NP0252294 (4,5-dibromo-n-{[(2r,6s,10s,11r,12r,13r,14r)-14-chloro-13-{[(4,5-dibromo-1h-pyrrol-2-yl)formamido]methyl}-10-hydroxy-4,8-diimino-2-methoxy-3,5,7,9-tetraazatetracyclo[9.3.0.0¹,⁵.0⁶,¹⁰]tetradecan-12-yl]methyl}-1h-pyrrole-2-carboxamide)

3D-SDF for NP0252294 (4,5-dibromo-n-{[(2r,6s,10s,11r,12r,13r,14r)-14-chloro-13-{[(4,5-dibromo-1h-pyrrol-2-yl)formamido]methyl}-10-hydroxy-4,8-diimino-2-methoxy-3,5,7,9-tetraazatetracyclo[9.3.0.0¹,⁵.0⁶,¹⁰]tetradecan-12-yl]methyl}-1h-pyrrole-2-carboxamide)

PDB for NP0252294 (4,5-dibromo-n-{[(2r,6s,10s,11r,12r,13r,14r)-14-chloro-13-{[(4,5-dibromo-1h-pyrrol-2-yl)formamido]methyl}-10-hydroxy-4,8-diimino-2-methoxy-3,5,7,9-tetraazatetracyclo[9.3.0.0¹,⁵.0⁶,¹⁰]tetradecan-12-yl]methyl}-1h-pyrrole-2-carboxamide)

3D PDB for NP0252294 (4,5-dibromo-n-{[(2r,6s,10s,11r,12r,13r,14r)-14-chloro-13-{[(4,5-dibromo-1h-pyrrol-2-yl)formamido]methyl}-10-hydroxy-4,8-diimino-2-methoxy-3,5,7,9-tetraazatetracyclo[9.3.0.0¹,⁵.0⁶,¹⁰]tetradecan-12-yl]methyl}-1h-pyrrole-2-carboxamide)

SMILES for NP0252294 (4,5-dibromo-n-{[(2r,6s,10s,11r,12r,13r,14r)-14-chloro-13-{[(4,5-dibromo-1h-pyrrol-2-yl)formamido]methyl}-10-hydroxy-4,8-diimino-2-methoxy-3,5,7,9-tetraazatetracyclo[9.3.0.0¹,⁵.0⁶,¹⁰]tetradecan-12-yl]methyl}-1h-pyrrole-2-carboxamide)

INCHI for NP0252294 (4,5-dibromo-n-{[(2r,6s,10s,11r,12r,13r,14r)-14-chloro-13-{[(4,5-dibromo-1h-pyrrol-2-yl)formamido]methyl}-10-hydroxy-4,8-diimino-2-methoxy-3,5,7,9-tetraazatetracyclo[9.3.0.0¹,⁵.0⁶,¹⁰]tetradecan-12-yl]methyl}-1h-pyrrole-2-carboxamide)

Structure for NP0252294 (4,5-dibromo-n-{[(2r,6s,10s,11r,12r,13r,14r)-14-chloro-13-{[(4,5-dibromo-1h-pyrrol-2-yl)formamido]methyl}-10-hydroxy-4,8-diimino-2-methoxy-3,5,7,9-tetraazatetracyclo[9.3.0.0¹,⁵.0⁶,¹⁰]tetradecan-12-yl]methyl}-1h-pyrrole-2-carboxamide)

3D Structure for NP0252294 (4,5-dibromo-n-{[(2r,6s,10s,11r,12r,13r,14r)-14-chloro-13-{[(4,5-dibromo-1h-pyrrol-2-yl)formamido]methyl}-10-hydroxy-4,8-diimino-2-methoxy-3,5,7,9-tetraazatetracyclo[9.3.0.0¹,⁵.0⁶,¹⁰]tetradecan-12-yl]methyl}-1h-pyrrole-2-carboxamide)