NP-MRD: Showing NP-Card for (2s,3as,6r,7as)-1-[(2r,3r)-2-{[(2r)-3-(3-bromo-4-hydroxyphenyl)-1,2-dihydroxypropylidene]amino}-3-methylpentanoyl]-n-(4-carbamimidamidobutyl)-6-(sulfooxy)-octahydroindole-2-carboximidic acid (NP0142784)

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Record Information

Version

2.0

Created at

2022-09-01 21:24:19 UTC

Updated at

2022-09-01 21:24:19 UTC

NP-MRD ID

NP0142784

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2s,3as,6r,7as)-1-[(2r,3r)-2-{[(2r)-3-(3-bromo-4-hydroxyphenyl)-1,2-dihydroxypropylidene]amino}-3-methylpentanoyl]-n-(4-carbamimidamidobutyl)-6-(sulfooxy)-octahydroindole-2-carboximidic acid

Description

Aeruginosin 93-C belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond. Based on a literature review very few articles have been published on Aeruginosin 93-C.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309012223242D          

 46 48  0  0  1  0            999 V2000
    7.0000    0.5645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2154    0.8195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6023    0.2674    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7738   -0.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8177    0.5224    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6462    1.3293    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2593    1.8814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0439    1.6264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0877    2.6883    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3031    2.9433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7008    3.2404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7447    4.3023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1650    1.0099    0.0000 C   0  0  2  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  1  0  0  0
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  6  7  2  0  0  0  0
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 36 46  1  0  0  0  0
 46 22  1  6  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652309012223242D          

 46 48  0  0  1  0            999 V2000
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    6.0439    1.6264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0877    2.6883    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3031    2.9433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7008    3.2404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5293    4.0473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7447    4.3023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5732    5.1093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1862    5.6613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0147    6.4683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9709    5.4064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5840    5.9584    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    6.1424    4.5994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2046   -0.0297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3761   -0.8366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4200    0.2253    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7525   -0.2596    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7525   -1.0846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0381   -1.4971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4670   -1.4971    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4670   -2.3221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1815   -2.7346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8959   -2.3221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6104   -2.7346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3249   -2.3221    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0394   -2.7346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7538   -2.3221    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0394   -3.5596    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0851    0.2253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3400    1.0099    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9275    1.7244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3400    2.4388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1650    2.4388    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5775    3.1533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1650    3.8678    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7525    4.5822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8795    4.2803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4506    3.4553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5775    1.7244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1650    1.0099    0.0000 C   0  0  2  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  1  0  0  0
  3  5  1  0  0  0  0
  5  6  1  6  0  0  0
  6  7  2  0  0  0  0
  7  8  1  4  0  0  0
  7  9  1  0  0  0  0
  9 10  1  6  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 12 19  1  0  0  0  0
  5 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  6  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 26 27  1  4  0  0  0
 27 28  1  0  0  0  0
 28 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
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 23 35  1  0  0  0  0
 36 35  1  6  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  1  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  2  0  0  0  0
 41 44  1  0  0  0  0
 39 45  1  0  0  0  0
 45 46  1  0  0  0  0
 36 46  1  0  0  0  0
 46 22  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0142784

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC[C@@H](C)[C@@H](N=C(O)[C@H](O)CC1=CC=C(O)C(Br)=C1)C(=O)N1[C@H]2C[C@@H](CC[C@H]2C[C@H]1C(O)=NCCCCNC(N)=N)OS(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C29H45BrN6O9S/c1-3-16(2)25(35-27(40)24(38)13-17-6-9-23(37)20(30)12-17)28(41)36-21-15-19(45-46(42,43)44)8-7-18(21)14-22(36)26(39)33-10-4-5-11-34-29(31)32/h6,9,12,16,18-19,21-22,24-25,37-38H,3-5,7-8,10-11,13-15H2,1-2H3,(H,33,39)(H,35,40)(H4,31,32,34)(H,42,43,44)/t16-,18+,19-,21+,22+,24-,25-/m1/s1

> <INCHI_KEY>
JDIQMZJCZUMKHX-SBEPJQGCSA-N

> <FORMULA>
C29H45BrN6O9S

> <MOLECULAR_WEIGHT>
733.68

> <EXACT_MASS>
732.215211

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
91

> <JCHEM_AVERAGE_POLARIZABILITY>
72.14218778454575

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3aS,6R,7aS)-1-[(2R,3R)-2-{[(2R)-3-(3-bromo-4-hydroxyphenyl)-1,2-dihydroxypropylidene]amino}-3-methylpentanoyl]-N-(4-carbamimidamidobutyl)-6-(sulfooxy)-octahydro-1H-indole-2-carboximidic acid

> <ALOGPS_LOGP>
0.50

> <JCHEM_LOGP>
0.48018372032811996

> <ALOGPS_LOGS>
-3.89

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
2.8012341816833213

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.831607840604037

> <JCHEM_PKA_STRONGEST_BASIC>
12.060122459309465

> <JCHEM_POLAR_SURFACE_AREA>
251.44999999999993

> <JCHEM_REFRACTIVITY>
182.71060000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.52e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3aS,6R,7aS)-1-[(2R,3R)-2-{[(2R)-3-(3-bromo-4-hydroxyphenyl)-1,2-dihydroxypropylidene]amino}-3-methylpentanoyl]-N-(4-carbamimidamidobutyl)-6-(sulfooxy)-octahydroindole-2-carboximidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 01-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-SEP-22         0                                  
HETATM    1  C   UNK     0      13.067   1.054   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.602   1.530   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.458   0.499   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.778  -1.007   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.993   0.975   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       8.673   2.481   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       9.817   3.512   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      11.282   3.036   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       9.497   5.018   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       8.032   5.494   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      10.642   6.049   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.321   7.555   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.857   8.031   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.537   9.537   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.681  10.568   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       9.361  12.074   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      11.146  10.092   0.000  0.00  0.00           C+0
HETATM   18 Br   UNK     0      12.290  11.122   0.000  0.00  0.00          Br+0
HETATM   19  C   UNK     0      11.466   8.586   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.849  -0.055   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       8.169  -1.562   0.000  0.00  0.00           O+0
HETATM   22  N   UNK     0       6.384   0.421   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0       5.138  -0.485   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.138  -2.025   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       3.804  -2.795   0.000  0.00  0.00           O+0
HETATM   26  N   UNK     0       6.472  -2.795   0.000  0.00  0.00           N+0
HETATM   27  C   UNK     0       6.472  -4.335   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       7.805  -5.105   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       9.139  -4.335   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      10.473  -5.105   0.000  0.00  0.00           C+0
HETATM   31  N   UNK     0      11.806  -4.335   0.000  0.00  0.00           N+0
HETATM   32  C   UNK     0      13.140  -5.105   0.000  0.00  0.00           C+0
HETATM   33  N   UNK     0      14.474  -4.335   0.000  0.00  0.00           N+0
HETATM   34  N   UNK     0      13.140  -6.645   0.000  0.00  0.00           N+0
HETATM   35  C   UNK     0       3.892   0.421   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       4.368   1.885   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       3.598   3.219   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       4.368   4.552   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       5.908   4.552   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       6.678   5.886   0.000  0.00  0.00           O+0
HETATM   41  S   UNK     0       5.908   7.220   0.000  0.00  0.00           S+0
HETATM   42  O   UNK     0       5.138   8.554   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       7.242   7.990   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       4.574   6.450   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       6.678   3.219   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       5.908   1.885   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   20                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13   19                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   12                                                       
CONECT   20    5   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   46                                                  
CONECT   23   22   24   35                                                  
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32                                                            
CONECT   35   23   36                                                       
CONECT   36   35   37   46                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40   45                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42   43   44                                             
CONECT   42   41                                                            
CONECT   43   41                                                            
CONECT   44   41                                                            
CONECT   45   39   46                                                       
CONECT   46   45   36   22                                                  
MASTER        0    0    0    0    0    0    0    0   46    0   96    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₉H₄₅BrN₆O₉S

Average Mass

733.6800 Da

Monoisotopic Mass

732.21521 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC[C@@H](C)[C@@H](N=C(O)[C@H](O)CC1=CC=C(O)C(Br)=C1)C(=O)N1[C@H]2C[C@@H](CC[C@H]2C[C@H]1C(O)=NCCCCNC(N)=N)OS(O)(=O)=O

InChI Identifier

InChI=1S/C29H45BrN6O9S/c1-3-16(2)25(35-27(40)24(38)13-17-6-9-23(37)20(30)12-17)28(41)36-21-15-19(45-46(42,43)44)8-7-18(21)14-22(36)26(39)33-10-4-5-11-34-29(31)32/h6,9,12,16,18-19,21-22,24-25,37-38H,3-5,7-8,10-11,13-15H2,1-2H3,(H,33,39)(H,35,40)(H4,31,32,34)(H,42,43,44)/t16-,18+,19-,21+,22+,24-,25-/m1/s1

InChI Key

JDIQMZJCZUMKHX-SBEPJQGCSA-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 dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Dipeptides

Alternative Parents

Substituents

Alpha-dipeptide
Isoleucine or derivatives
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Alpha-amino acid or derivatives
Indole or derivatives
2-halophenol
N-acylpyrrolidine
2-bromophenol
Pyrrolidine carboxylic acid or derivatives
Pyrrolidine-2-carboxamide
1-hydroxy-2-unsubstituted benzenoid
Bromobenzene
Halobenzene
Phenol
Benzenoid
Sulfate-ester
Sulfuric acid monoester
Fatty acyl
Fatty amide
Sulfuric acid ester
Alkyl sulfate
Aryl bromide
Aryl halide
Monocyclic benzene moiety
Tertiary carboxylic acid amide
Pyrrolidine
Organic sulfuric acid or derivatives
Carboxamide group
Secondary alcohol
Secondary carboxylic acid amide
Guanidine
Propargyl-type 1,3-dipolar organic compound
Carboximidamide
Organic 1,3-dipolar compound
Organoheterocyclic compound
Azacycle
Organohalogen compound
Organobromide
Carbonyl group
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Alcohol
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
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

9977735

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11803069

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2s,3as,6r,7as)-1-[(2r,3r)-2-{[(2r)-3-(3-bromo-4-hydroxyphenyl)-1,2-dihydroxypropylidene]amino}-3-methylpentanoyl]-n-(4-carbamimidamidobutyl)-6-(sulfooxy)-octahydroindole-2-carboximidic acid (NP0142784)

MOL for NP0142784 ((2s,3as,6r,7as)-1-[(2r,3r)-2-{[(2r)-3-(3-bromo-4-hydroxyphenyl)-1,2-dihydroxypropylidene]amino}-3-methylpentanoyl]-n-(4-carbamimidamidobutyl)-6-(sulfooxy)-octahydroindole-2-carboximidic acid)

3D MOL for NP0142784 ((2s,3as,6r,7as)-1-[(2r,3r)-2-{[(2r)-3-(3-bromo-4-hydroxyphenyl)-1,2-dihydroxypropylidene]amino}-3-methylpentanoyl]-n-(4-carbamimidamidobutyl)-6-(sulfooxy)-octahydroindole-2-carboximidic acid)

3D SDF for NP0142784 ((2s,3as,6r,7as)-1-[(2r,3r)-2-{[(2r)-3-(3-bromo-4-hydroxyphenyl)-1,2-dihydroxypropylidene]amino}-3-methylpentanoyl]-n-(4-carbamimidamidobutyl)-6-(sulfooxy)-octahydroindole-2-carboximidic acid)

3D-SDF for NP0142784 ((2s,3as,6r,7as)-1-[(2r,3r)-2-{[(2r)-3-(3-bromo-4-hydroxyphenyl)-1,2-dihydroxypropylidene]amino}-3-methylpentanoyl]-n-(4-carbamimidamidobutyl)-6-(sulfooxy)-octahydroindole-2-carboximidic acid)

PDB for NP0142784 ((2s,3as,6r,7as)-1-[(2r,3r)-2-{[(2r)-3-(3-bromo-4-hydroxyphenyl)-1,2-dihydroxypropylidene]amino}-3-methylpentanoyl]-n-(4-carbamimidamidobutyl)-6-(sulfooxy)-octahydroindole-2-carboximidic acid)

3D PDB for NP0142784 ((2s,3as,6r,7as)-1-[(2r,3r)-2-{[(2r)-3-(3-bromo-4-hydroxyphenyl)-1,2-dihydroxypropylidene]amino}-3-methylpentanoyl]-n-(4-carbamimidamidobutyl)-6-(sulfooxy)-octahydroindole-2-carboximidic acid)

SMILES for NP0142784 ((2s,3as,6r,7as)-1-[(2r,3r)-2-{[(2r)-3-(3-bromo-4-hydroxyphenyl)-1,2-dihydroxypropylidene]amino}-3-methylpentanoyl]-n-(4-carbamimidamidobutyl)-6-(sulfooxy)-octahydroindole-2-carboximidic acid)

INCHI for NP0142784 ((2s,3as,6r,7as)-1-[(2r,3r)-2-{[(2r)-3-(3-bromo-4-hydroxyphenyl)-1,2-dihydroxypropylidene]amino}-3-methylpentanoyl]-n-(4-carbamimidamidobutyl)-6-(sulfooxy)-octahydroindole-2-carboximidic acid)

Structure for NP0142784 ((2s,3as,6r,7as)-1-[(2r,3r)-2-{[(2r)-3-(3-bromo-4-hydroxyphenyl)-1,2-dihydroxypropylidene]amino}-3-methylpentanoyl]-n-(4-carbamimidamidobutyl)-6-(sulfooxy)-octahydroindole-2-carboximidic acid)

3D Structure for NP0142784 ((2s,3as,6r,7as)-1-[(2r,3r)-2-{[(2r)-3-(3-bromo-4-hydroxyphenyl)-1,2-dihydroxypropylidene]amino}-3-methylpentanoyl]-n-(4-carbamimidamidobutyl)-6-(sulfooxy)-octahydroindole-2-carboximidic acid)