NP-MRD: Showing NP-Card for n-(4-carbamimidamidobutyl)-1-[(2r,3r)-2-{[1,2-dihydroxy-3-(4-hydroxyphenyl)propylidene]amino}-3-methylpentanoyl]-6-(sulfooxy)-octahydroindole-2-carboximidic acid (NP0162512)

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Record Information

Version

2.0

Created at

2022-09-02 20:55:22 UTC

Updated at

2022-09-02 20:55:23 UTC

NP-MRD ID

NP0162512

Secondary Accession Numbers

None

Natural Product Identification

Common Name

n-(4-carbamimidamidobutyl)-1-[(2r,3r)-2-{[1,2-dihydroxy-3-(4-hydroxyphenyl)propylidene]amino}-3-methylpentanoyl]-6-(sulfooxy)-octahydroindole-2-carboximidic acid

Description

Aeruginosin 98-b 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. n-(4-carbamimidamidobutyl)-1-[(2r,3r)-2-{[1,2-dihydroxy-3-(4-hydroxyphenyl)propylidene]amino}-3-methylpentanoyl]-6-(sulfooxy)-octahydroindole-2-carboximidic acid was first documented in 2002 (PMID: 12611274). Based on a literature review a small amount of articles have been published on aeruginosin 98-b (PMID: 14502757) (PMID: 12953218).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022222552D          

 45 47  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
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  1  2  1  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652309022222552D          

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    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  0  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
    6.1424    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  0  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  0  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  0  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  0  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  0  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  2  0  0  0  0
 12 18  1  0  0  0  0
  5 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  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  4  0  0  0
 26 27  1  0  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  2  0  0  0  0
 31 33  1  0  0  0  0
 22 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  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  0  0  0  0
 40 41  2  0  0  0  0
 40 42  2  0  0  0  0
 40 43  1  0  0  0  0
 38 44  1  0  0  0  0
 44 45  1  0  0  0  0
 35 45  1  0  0  0  0
 21 45  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0162512

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC[C@@H](C)[C@@H](N=C(O)C(O)CC1=CC=C(O)C=C1)C(=O)N1C2CC(CCC2CC1C(O)=NCCCCNC(N)=N)OS(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C29H46N6O9S/c1-3-17(2)25(34-27(39)24(37)14-18-6-9-20(36)10-7-18)28(40)35-22-16-21(44-45(41,42)43)11-8-19(22)15-23(35)26(38)32-12-4-5-13-33-29(30)31/h6-7,9-10,17,19,21-25,36-37H,3-5,8,11-16H2,1-2H3,(H,32,38)(H,34,39)(H4,30,31,33)(H,41,42,43)/t17-,19?,21?,22?,23?,24?,25-/m1/s1

> <INCHI_KEY>
WZVRXEOKWMIDDV-APHGSVRASA-N

> <FORMULA>
C29H46N6O9S

> <MOLECULAR_WEIGHT>
654.78

> <EXACT_MASS>
654.304698259

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
91

> <JCHEM_AVERAGE_POLARIZABILITY>
69.24655248927445

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.00

> <JCHEM_LOGP>
-0.22093895460090296

> <ALOGPS_LOGS>
-3.67

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
2.871513422443278

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.831633429530073

> <JCHEM_PKA_STRONGEST_BASIC>
12.061277194823868

> <JCHEM_POLAR_SURFACE_AREA>
251.44999999999996

> <JCHEM_REFRACTIVITY>
175.0878

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.39e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(4-carbamimidamidobutyl)-1-[(2R,3R)-2-{[1,2-dihydroxy-3-(4-hydroxyphenyl)propylidene]amino}-3-methylpentanoyl]-6-(sulfooxy)-octahydroindole-2-carboximidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-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  C   UNK     0      11.466   8.586   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.849  -0.055   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       8.169  -1.562   0.000  0.00  0.00           O+0
HETATM   21  N   UNK     0       6.384   0.421   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0       5.138  -0.485   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.138  -2.025   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       3.804  -2.795   0.000  0.00  0.00           O+0
HETATM   25  N   UNK     0       6.472  -2.795   0.000  0.00  0.00           N+0
HETATM   26  C   UNK     0       6.472  -4.335   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       7.805  -5.105   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       9.139  -4.335   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      10.473  -5.105   0.000  0.00  0.00           C+0
HETATM   30  N   UNK     0      11.806  -4.335   0.000  0.00  0.00           N+0
HETATM   31  C   UNK     0      13.140  -5.105   0.000  0.00  0.00           C+0
HETATM   32  N   UNK     0      14.474  -4.335   0.000  0.00  0.00           N+0
HETATM   33  N   UNK     0      13.140  -6.645   0.000  0.00  0.00           N+0
HETATM   34  C   UNK     0       3.892   0.421   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.368   1.885   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       3.598   3.219   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       4.368   4.552   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       5.908   4.552   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       6.678   5.886   0.000  0.00  0.00           O+0
HETATM   40  S   UNK     0       5.908   7.220   0.000  0.00  0.00           S+0
HETATM   41  O   UNK     0       5.138   8.554   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       7.242   7.990   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       4.574   6.450   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       6.678   3.219   0.000  0.00  0.00           C+0
HETATM   45  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   19                                                  
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   18                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   12                                                       
CONECT   19    5   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   45                                                  
CONECT   22   21   23   34                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31                                                            
CONECT   34   22   35                                                       
CONECT   35   34   36   45                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39   44                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41   42   43                                             
CONECT   41   40                                                            
CONECT   42   40                                                            
CONECT   43   40                                                            
CONECT   44   38   45                                                       
CONECT   45   44   35   21                                                  
MASTER        0    0    0    0    0    0    0    0   45    0   94    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₉H₄₆N₆O₉S

Average Mass

654.7800 Da

Monoisotopic Mass

654.30470 Da

IUPAC Name

N-(4-carbamimidamidobutyl)-1-[(2R,3R)-2-{[1,2-dihydroxy-3-(4-hydroxyphenyl)propylidene]amino}-3-methylpentanoyl]-6-(sulfooxy)-octahydro-1H-indole-2-carboximidic acid

Traditional Name

N-(4-carbamimidamidobutyl)-1-[(2R,3R)-2-{[1,2-dihydroxy-3-(4-hydroxyphenyl)propylidene]amino}-3-methylpentanoyl]-6-(sulfooxy)-octahydroindole-2-carboximidic acid

CAS Registry Number

Not Available

SMILES

CC[C@@H](C)[C@@H](N=C(O)C(O)CC1=CC=C(O)C=C1)C(=O)N1C2CC(CCC2CC1C(O)=NCCCCNC(N)=N)OS(O)(=O)=O

InChI Identifier

InChI=1S/C29H46N6O9S/c1-3-17(2)25(34-27(39)24(37)14-18-6-9-20(36)10-7-18)28(40)35-22-16-21(44-45(41,42)43)11-8-19(22)15-23(35)26(38)32-12-4-5-13-33-29(30)31/h6-7,9-10,17,19,21-25,36-37H,3-5,8,11-16H2,1-2H3,(H,32,38)(H,34,39)(H4,30,31,33)(H,41,42,43)/t17-,19?,21?,22?,23?,24?,25-/m1/s1

InChI Key

WZVRXEOKWMIDDV-APHGSVRASA-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
Pyrrolidine-2-carboxamide
Pyrrolidine carboxylic acid or derivatives
N-acylpyrrolidine
1-hydroxy-2-unsubstituted benzenoid
Phenol
Benzenoid
Sulfuric acid ester
Alkyl sulfate
Sulfate-ester
Sulfuric acid monoester
Fatty acyl
Monocyclic benzene moiety
Fatty amide
Pyrrolidine
Organic sulfuric acid or derivatives
Tertiary carboxylic acid amide
Carboxamide group
Guanidine
Secondary carboxylic acid amide
Secondary alcohol
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Organoheterocyclic compound
Azacycle
Carboximidamide
Organonitrogen compound
Organic nitrogen compound
Hydrocarbon derivative
Alcohol
Carbonyl group
Organic oxide
Organooxygen compound
Organic oxygen compound
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	0	ALOGPS
logP	-0.22	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	-1.8	ChemAxon
pKa (Strongest Basic)	12.06	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	251.45 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	175.09 m³·mol⁻¹	ChemAxon
Polarizability	69.25 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	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

8230640

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10055080

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Radau G, Gebel J, Rauh D: New cyanopeptide-derived low molecular weight thrombin inhibitors. Arch Pharm (Weinheim). 2003 Aug;336(8):372-80. doi: 10.1002/ardp.200300726. [PubMed:14502757 ]
Radau G, Schermuly S, Fritsche A: New cyanopeptide-derived low molecular weight inhibitors of trypsin-like serine proteases. Arch Pharm (Weinheim). 2003 Aug;336(6-7):300-9. doi: 10.1002/ardp.200300765. [PubMed:12953218 ]
Radau G, Sturzebecher J: Cyanopeptide analogues: new lead structures for the design and synthesis of new thrombin inhibitors. Pharmazie. 2002 Nov;57(11):729-32. [PubMed:12611274 ]
LOTUS database [Link]

Showing NP-Card for n-(4-carbamimidamidobutyl)-1-[(2r,3r)-2-{[1,2-dihydroxy-3-(4-hydroxyphenyl)propylidene]amino}-3-methylpentanoyl]-6-(sulfooxy)-octahydroindole-2-carboximidic acid (NP0162512)

MOL for NP0162512 (n-(4-carbamimidamidobutyl)-1-[(2r,3r)-2-{[1,2-dihydroxy-3-(4-hydroxyphenyl)propylidene]amino}-3-methylpentanoyl]-6-(sulfooxy)-octahydroindole-2-carboximidic acid)

3D MOL for NP0162512 (n-(4-carbamimidamidobutyl)-1-[(2r,3r)-2-{[1,2-dihydroxy-3-(4-hydroxyphenyl)propylidene]amino}-3-methylpentanoyl]-6-(sulfooxy)-octahydroindole-2-carboximidic acid)

3D SDF for NP0162512 (n-(4-carbamimidamidobutyl)-1-[(2r,3r)-2-{[1,2-dihydroxy-3-(4-hydroxyphenyl)propylidene]amino}-3-methylpentanoyl]-6-(sulfooxy)-octahydroindole-2-carboximidic acid)

3D-SDF for NP0162512 (n-(4-carbamimidamidobutyl)-1-[(2r,3r)-2-{[1,2-dihydroxy-3-(4-hydroxyphenyl)propylidene]amino}-3-methylpentanoyl]-6-(sulfooxy)-octahydroindole-2-carboximidic acid)

PDB for NP0162512 (n-(4-carbamimidamidobutyl)-1-[(2r,3r)-2-{[1,2-dihydroxy-3-(4-hydroxyphenyl)propylidene]amino}-3-methylpentanoyl]-6-(sulfooxy)-octahydroindole-2-carboximidic acid)

3D PDB for NP0162512 (n-(4-carbamimidamidobutyl)-1-[(2r,3r)-2-{[1,2-dihydroxy-3-(4-hydroxyphenyl)propylidene]amino}-3-methylpentanoyl]-6-(sulfooxy)-octahydroindole-2-carboximidic acid)

SMILES for NP0162512 (n-(4-carbamimidamidobutyl)-1-[(2r,3r)-2-{[1,2-dihydroxy-3-(4-hydroxyphenyl)propylidene]amino}-3-methylpentanoyl]-6-(sulfooxy)-octahydroindole-2-carboximidic acid)

INCHI for NP0162512 (n-(4-carbamimidamidobutyl)-1-[(2r,3r)-2-{[1,2-dihydroxy-3-(4-hydroxyphenyl)propylidene]amino}-3-methylpentanoyl]-6-(sulfooxy)-octahydroindole-2-carboximidic acid)

Structure for NP0162512 (n-(4-carbamimidamidobutyl)-1-[(2r,3r)-2-{[1,2-dihydroxy-3-(4-hydroxyphenyl)propylidene]amino}-3-methylpentanoyl]-6-(sulfooxy)-octahydroindole-2-carboximidic acid)

3D Structure for NP0162512 (n-(4-carbamimidamidobutyl)-1-[(2r,3r)-2-{[1,2-dihydroxy-3-(4-hydroxyphenyl)propylidene]amino}-3-methylpentanoyl]-6-(sulfooxy)-octahydroindole-2-carboximidic acid)