NP-MRD: Showing NP-Card for (2r,3r,4s)-3-(6-bromo-1h-indol-3-yl)-4-[(6-bromo-1h-indol-3-yl)methyl]-n,1-bis(4-carbamimidamidobutyl)-2,4-dihydroxy-5-oxopyrrolidine-2-carboximidic acid (NP0255915)

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Record Information

Version

2.0

Created at

2022-09-07 20:34:46 UTC

Updated at

2022-09-07 20:34:46 UTC

NP-MRD ID

NP0255915

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2r,3r,4s)-3-(6-bromo-1h-indol-3-yl)-4-[(6-bromo-1h-indol-3-yl)methyl]-n,1-bis(4-carbamimidamidobutyl)-2,4-dihydroxy-5-oxopyrrolidine-2-carboximidic acid

Description

(2R,3R,4S)-3-(6-bromo-1H-indol-3-yl)-4-[(6-bromo-1H-indol-3-yl)methyl]-N,1-bis(4-carbamimidamidobutyl)-2,4-dihydroxy-5-oxopyrrolidine-2-carboximidic acid belongs to the class of organic compounds known as alpha amino acid amides. These are amide derivatives of alpha amino acids. (2r,3r,4s)-3-(6-bromo-1h-indol-3-yl)-4-[(6-bromo-1h-indol-3-yl)methyl]-n,1-bis(4-carbamimidamidobutyl)-2,4-dihydroxy-5-oxopyrrolidine-2-carboximidic acid is found in Eusynstyela latericius. Based on a literature review very few articles have been published on (2R,3R,4S)-3-(6-bromo-1H-indol-3-yl)-4-[(6-bromo-1H-indol-3-yl)methyl]-N,1-bis(4-carbamimidamidobutyl)-2,4-dihydroxy-5-oxopyrrolidine-2-carboximidic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072222342D          

 48 52  0  0  1  0            999 V2000
    5.0331    5.8931    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6206    5.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7956    5.1786    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0331    4.4641    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6206    3.7497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0331    3.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6206    2.3207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0331    1.6062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6206    0.8918    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7956    0.8918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3831    1.6062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3831    0.1773    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7156    0.6622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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 46 48  1  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652309072222342D          

 48 52  0  0  1  0            999 V2000
    5.0331    5.8931    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6206    5.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7956    5.1786    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0331    4.4641    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6206    3.7497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0331    3.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6206    2.3207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0331    1.6062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6206    0.8918    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7956    0.8918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3831    1.6062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3831    0.1773    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7156    0.6622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8310   -0.4358    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0106   -0.3496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4585   -0.9627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7049   -0.6271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7911    0.1934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2391    0.8065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4940    1.5911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0580    2.2042    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.3010    1.7626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8530    1.1495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5981    0.3649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2435   -1.1503    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4899   -1.4858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4985   -1.9349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9464   -2.5480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1180   -3.3550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4035   -3.7675    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7904   -3.2154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9699   -3.3017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4850   -2.6342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3355   -2.7205    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.8206   -1.8805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6410   -1.7943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1260   -2.4617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0505   -0.9787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6636   -1.5308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1368   -0.1583    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8512    0.2542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5657   -0.1583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2802    0.2542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9946   -0.1583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7091    0.2542    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4236   -0.1583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4236   -0.9833    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1380    0.2542    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  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
  9  8  1  4  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 12 10  1  1  0  0  0
 12 13  1  6  0  0  0
 12 14  1  0  0  0  0
 14 15  1  1  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  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 15 24  1  0  0  0  0
 18 24  1  0  0  0  0
 14 25  1  0  0  0  0
 25 26  1  1  0  0  0
 25 27  1  6  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 28 37  1  0  0  0  0
 31 37  1  0  0  0  0
 25 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 12 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 46 48  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0255915

> <DATABASE_NAME>
NP-MRD

> <SMILES>
NC(=N)NCCCCN=C(O)[C@]1(O)[C@H](C2=CNC3=CC(Br)=CC=C23)[C@@](O)(CC2=CNC3=CC(Br)=CC=C23)C(=O)N1CCCCNC(N)=N

> <INCHI_IDENTIFIER>
InChI=1S/C32H40Br2N10O4/c33-19-5-7-21-18(16-42-24(21)13-19)15-31(47)26(23-17-43-25-14-20(34)6-8-22(23)25)32(48,27(45)39-9-1-2-10-40-29(35)36)44(28(31)46)12-4-3-11-41-30(37)38/h5-8,13-14,16-17,26,42-43,47-48H,1-4,9-12,15H2,(H,39,45)(H4,35,36,40)(H4,37,38,41)/t26-,31+,32-/m1/s1

> <INCHI_KEY>
AFCHPUCHYPXZGZ-WHODAWOQSA-N

> <FORMULA>
C32H40Br2N10O4

> <MOLECULAR_WEIGHT>
788.546

> <EXACT_MASS>
786.160076

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
88

> <JCHEM_AVERAGE_POLARIZABILITY>
76.60573495637708

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4S)-3-(6-bromo-1H-indol-3-yl)-4-[(6-bromo-1H-indol-3-yl)methyl]-N,1-bis(4-carbamimidamidobutyl)-2,4-dihydroxy-5-oxopyrrolidine-2-carboximidic acid

> <JCHEM_LOGP>
0.20196255476832403

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
11.601419422168956

> <JCHEM_PKA_STRONGEST_ACIDIC>
-6.132901682764513

> <JCHEM_PKA_STRONGEST_BASIC>
12.894291771287959

> <JCHEM_POLAR_SURFACE_AREA>
248.74

> <JCHEM_REFRACTIVITY>
210.6204

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,4S)-3-(6-bromo-1H-indol-3-yl)-4-[(6-bromo-1H-indol-3-yl)methyl]-N,1-bis(4-carbamimidamidobutyl)-2,4-dihydroxy-5-oxopyrrolidine-2-carboximidic acid

> <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  N   UNK     0       9.395  11.000   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0       8.625   9.667   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       7.085   9.667   0.000  0.00  0.00           N+0
HETATM    4  N   UNK     0       9.395   8.333   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       8.625   6.999   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.395   5.666   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.625   4.332   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.395   2.998   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       8.625   1.665   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       7.085   1.665   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       6.315   2.998   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       6.315   0.331   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       5.069   1.236   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       5.285  -0.813   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.753  -0.653   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.723  -1.797   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0       1.316  -1.171   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0       1.477   0.361   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.446   1.505   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.922   2.970   0.000  0.00  0.00           C+0
HETATM   21 Br   UNK     0      -0.108   4.114   0.000  0.00  0.00          Br+0
HETATM   22  C   UNK     0       2.428   3.290   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.459   2.146   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.983   0.681   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.055  -2.147   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       4.648  -2.774   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       6.531  -3.612   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.500  -4.756   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.820  -6.263   0.000  0.00  0.00           C+0
HETATM   30  N   UNK     0       4.487  -7.033   0.000  0.00  0.00           N+0
HETATM   31  C   UNK     0       3.342  -6.002   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.811  -6.163   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.905  -4.917   0.000  0.00  0.00           C+0
HETATM   34 Br   UNK     0      -0.626  -5.078   0.000  0.00  0.00          Br+0
HETATM   35  C   UNK     0       1.532  -3.510   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       3.063  -3.349   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       3.968  -4.595   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       7.561  -1.827   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       8.705  -2.857   0.000  0.00  0.00           O+0
HETATM   40  N   UNK     0       7.722  -0.295   0.000  0.00  0.00           N+0
HETATM   41  C   UNK     0       9.056   0.475   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      10.389  -0.295   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      11.723   0.475   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      13.057  -0.295   0.000  0.00  0.00           C+0
HETATM   45  N   UNK     0      14.390   0.475   0.000  0.00  0.00           N+0
HETATM   46  C   UNK     0      15.724  -0.295   0.000  0.00  0.00           C+0
HETATM   47  N   UNK     0      15.724  -1.835   0.000  0.00  0.00           N+0
HETATM   48  N   UNK     0      17.058   0.475   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    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   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   14   40                                             
CONECT   13   12                                                            
CONECT   14   12   15   25                                                  
CONECT   15   14   16   24                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   24                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   15   18                                                  
CONECT   25   14   26   27   38                                             
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29   37                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   37                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   28   31                                                  
CONECT   38   25   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   12   41                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46                                                            
MASTER        0    0    0    0    0    0    0    0   48    0  104    0
END

View in JSmol

Synonyms

Value	Source
(2R,3R,4S)-3-(6-Bromo-1H-indol-3-yl)-4-[(6-bromo-1H-indol-3-yl)methyl]-N,1-bis(4-carbamimidamidobutyl)-2,4-dihydroxy-5-oxopyrrolidine-2-carboximidate	Generator

Chemical Formula

C₃₂H₄₀Br₂N₁₀O₄

Average Mass

788.5460 Da

Monoisotopic Mass

786.16008 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

NC(=N)NCCCCN=C(O)[C@]1(O)[C@H](C2=CNC3=CC(Br)=CC=C23)[C@@](O)(CC2=CNC3=CC(Br)=CC=C23)C(=O)N1CCCCNC(N)=N

InChI Identifier

InChI=1S/C32H40Br2N10O4/c33-19-5-7-21-18(16-42-24(21)13-19)15-31(47)26(23-17-43-25-14-20(34)6-8-22(23)25)32(48,27(45)39-9-1-2-10-40-29(35)36)44(28(31)46)12-4-3-11-41-30(37)38/h5-8,13-14,16-17,26,42-43,47-48H,1-4,9-12,15H2,(H,39,45)(H4,35,36,40)(H4,37,38,41)/t26-,31+,32-/m1/s1

InChI Key

AFCHPUCHYPXZGZ-WHODAWOQSA-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

Species Name	Source	Reference
Eusynstyela latericius	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alpha amino acid amides. These are amide derivatives of alpha amino acids.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Alpha amino acid amides

Alternative Parents

Substituents

Alpha-amino acid amide
3-alkylindole
Indole
Indole or derivatives
Pyrrolidine carboxylic acid or derivatives
Pyrrolidine-2-carboxamide
Aryl bromide
Aryl halide
Pyrrolidone
Benzenoid
2-pyrrolidone
N-alkylpyrrolidine
Substituted pyrrole
Heteroaromatic compound
Pyrrole
Pyrrolidine
Tertiary alcohol
Tertiary carboxylic acid amide
Tertiary amine
Secondary carboxylic acid amide
Carboxamide group
Guanidine
Lactam
Propargyl-type 1,3-dipolar organic compound
Carboximidamide
Organic 1,3-dipolar compound
Organoheterocyclic compound
Azacycle
Alkanolamine
Organic oxygen compound
Organohalogen compound
Alcohol
Organobromide
Organonitrogen compound
Carbonyl group
Organooxygen compound
Organic oxide
Hydrocarbon derivative
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

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

24612416

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

44178935

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2r,3r,4s)-3-(6-bromo-1h-indol-3-yl)-4-[(6-bromo-1h-indol-3-yl)methyl]-n,1-bis(4-carbamimidamidobutyl)-2,4-dihydroxy-5-oxopyrrolidine-2-carboximidic acid (NP0255915)

MOL for NP0255915 ((2r,3r,4s)-3-(6-bromo-1h-indol-3-yl)-4-[(6-bromo-1h-indol-3-yl)methyl]-n,1-bis(4-carbamimidamidobutyl)-2,4-dihydroxy-5-oxopyrrolidine-2-carboximidic acid)

3D MOL for NP0255915 ((2r,3r,4s)-3-(6-bromo-1h-indol-3-yl)-4-[(6-bromo-1h-indol-3-yl)methyl]-n,1-bis(4-carbamimidamidobutyl)-2,4-dihydroxy-5-oxopyrrolidine-2-carboximidic acid)

3D SDF for NP0255915 ((2r,3r,4s)-3-(6-bromo-1h-indol-3-yl)-4-[(6-bromo-1h-indol-3-yl)methyl]-n,1-bis(4-carbamimidamidobutyl)-2,4-dihydroxy-5-oxopyrrolidine-2-carboximidic acid)

3D-SDF for NP0255915 ((2r,3r,4s)-3-(6-bromo-1h-indol-3-yl)-4-[(6-bromo-1h-indol-3-yl)methyl]-n,1-bis(4-carbamimidamidobutyl)-2,4-dihydroxy-5-oxopyrrolidine-2-carboximidic acid)

PDB for NP0255915 ((2r,3r,4s)-3-(6-bromo-1h-indol-3-yl)-4-[(6-bromo-1h-indol-3-yl)methyl]-n,1-bis(4-carbamimidamidobutyl)-2,4-dihydroxy-5-oxopyrrolidine-2-carboximidic acid)

3D PDB for NP0255915 ((2r,3r,4s)-3-(6-bromo-1h-indol-3-yl)-4-[(6-bromo-1h-indol-3-yl)methyl]-n,1-bis(4-carbamimidamidobutyl)-2,4-dihydroxy-5-oxopyrrolidine-2-carboximidic acid)

SMILES for NP0255915 ((2r,3r,4s)-3-(6-bromo-1h-indol-3-yl)-4-[(6-bromo-1h-indol-3-yl)methyl]-n,1-bis(4-carbamimidamidobutyl)-2,4-dihydroxy-5-oxopyrrolidine-2-carboximidic acid)

INCHI for NP0255915 ((2r,3r,4s)-3-(6-bromo-1h-indol-3-yl)-4-[(6-bromo-1h-indol-3-yl)methyl]-n,1-bis(4-carbamimidamidobutyl)-2,4-dihydroxy-5-oxopyrrolidine-2-carboximidic acid)

Structure for NP0255915 ((2r,3r,4s)-3-(6-bromo-1h-indol-3-yl)-4-[(6-bromo-1h-indol-3-yl)methyl]-n,1-bis(4-carbamimidamidobutyl)-2,4-dihydroxy-5-oxopyrrolidine-2-carboximidic acid)

3D Structure for NP0255915 ((2r,3r,4s)-3-(6-bromo-1h-indol-3-yl)-4-[(6-bromo-1h-indol-3-yl)methyl]-n,1-bis(4-carbamimidamidobutyl)-2,4-dihydroxy-5-oxopyrrolidine-2-carboximidic acid)