NP-MRD: Showing NP-Card for (2s)-2-{[(2s)-2-{[(2s,3r)-2-{[(2s)-2,6-diamino-1-hydroxyhexylidene]amino}-1,3-dihydroxybutylidene]amino}-1-hydroxy-3-(1h-indol-3-yl)propylidene]amino}-3-(4-hydroxyphenyl)propanoic acid (NP0152067)

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Record Information

Version

2.0

Created at

2022-09-02 08:28:52 UTC

Updated at

2022-09-02 08:28:52 UTC

NP-MRD ID

NP0152067

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2s)-2-{[(2s)-2-{[(2s,3r)-2-{[(2s)-2,6-diamino-1-hydroxyhexylidene]amino}-1,3-dihydroxybutylidene]amino}-1-hydroxy-3-(1h-indol-3-yl)propylidene]amino}-3-(4-hydroxyphenyl)propanoic acid

Description

Lys-Thr-Trp-Tyr, also known as K-T-W-Y or KTWY, belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. Lys-Thr-Trp-Tyr is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. (2s)-2-{[(2s)-2-{[(2s,3r)-2-{[(2s)-2,6-diamino-1-hydroxyhexylidene]amino}-1,3-dihydroxybutylidene]amino}-1-hydroxy-3-(1h-indol-3-yl)propylidene]amino}-3-(4-hydroxyphenyl)propanoic acid is found in Trypanosoma brucei. Based on a literature review very few articles have been published on Lys-Thr-Trp-Tyr.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022210282D          

 43 45  0  0  1  0            999 V2000
    5.4549   -1.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7405   -0.7604    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0260   -1.1729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7405    0.0646    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4549    0.4771    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1694    0.0646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1694   -0.7604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8839    0.4771    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8839    1.3021    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5983    0.0646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3128    0.4771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0273    0.0646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7418    0.4771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4562    0.0646    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0260    0.4771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3115    0.0646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0260    1.3021    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3115    1.7146    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3115    2.5396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8434    2.6166    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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 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
M  END

     RDKit          3D

 83 85  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652309022210282D          

 43 45  0  0  1  0            999 V2000
    5.4549   -1.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3115    1.7146    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3115    2.5396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5970    2.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8434    2.6166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2913    3.2297    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7038    3.9441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4489    4.7288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0009    5.3419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8079    5.1703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0628    4.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5108    3.7726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5970    1.3021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5970    0.4771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8826    1.7146    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1681    1.3021    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4536    1.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2608    1.3021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2608    0.4771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9753    0.0646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6898    0.4771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4043    0.0646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6898    1.3021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9753    1.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1681    0.4771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4536    0.0646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8826    0.0646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  1  0  0  0
  2  4  1  0  0  0  0
  4  5  1  1  0  0  0
  5  6  2  0  0  0  0
  6  7  1  4  0  0  0
  6  8  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  4 15  1  0  0  0  0
 15 16  1  4  0  0  0
 15 17  2  0  0  0  0
 18 17  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 20 28  1  0  0  0  0
 23 28  1  0  0  0  0
 18 29  1  0  0  0  0
 29 30  1  4  0  0  0
 29 31  2  0  0  0  0
 32 31  1  6  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  2  0  0  0  0
 34 40  1  0  0  0  0
 32 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0152067

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H](O)[C@H](N=C(O)[C@@H](N)CCCCN)C(O)=N[C@@H](CC1=CNC2=CC=CC=C12)C(O)=N[C@@H](CC1=CC=C(O)C=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C30H40N6O7/c1-17(37)26(36-27(39)22(32)7-4-5-13-31)29(41)34-24(15-19-16-33-23-8-3-2-6-21(19)23)28(40)35-25(30(42)43)14-18-9-11-20(38)12-10-18/h2-3,6,8-12,16-17,22,24-26,33,37-38H,4-5,7,13-15,31-32H2,1H3,(H,34,41)(H,35,40)(H,36,39)(H,42,43)/t17-,22+,24+,25+,26+/m1/s1

> <INCHI_KEY>
JMENHIOOENGKIL-JGFWFPDNSA-N

> <FORMULA>
C30H40N6O7

> <MOLECULAR_WEIGHT>
596.685

> <EXACT_MASS>
596.295847652

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
83

> <JCHEM_AVERAGE_POLARIZABILITY>
63.050089079011414

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-{[(2S)-2-{[(2S,3R)-2-{[(2S)-2,6-diamino-1-hydroxyhexylidene]amino}-1,3-dihydroxybutylidene]amino}-1-hydroxy-3-(1H-indol-3-yl)propylidene]amino}-3-(4-hydroxyphenyl)propanoic acid

> <ALOGPS_LOGP>
-0.25

> <JCHEM_LOGP>
-2.3810407874941992

> <ALOGPS_LOGS>
-4.38

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
3.4258288190006287

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.9303322873097213

> <JCHEM_PKA_STRONGEST_BASIC>
10.368320733940887

> <JCHEM_POLAR_SURFACE_AREA>
243.35999999999996

> <JCHEM_REFRACTIVITY>
159.53470000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.51e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-{[(2S)-2-{[(2S,3R)-2-{[(2S)-2,6-diamino-1-hydroxyhexylidene]amino}-1,3-dihydroxybutylidene]amino}-1-hydroxy-3-(1H-indol-3-yl)propylidene]amino}-3-(4-hydroxyphenyl)propanoic 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      10.183  -2.189   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.849  -1.419   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       7.515  -2.189   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       8.849   0.121   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0      10.183   0.891   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0      11.516   0.121   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      11.516  -1.419   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      12.850   0.891   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      12.850   2.431   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      14.184   0.121   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      15.517   0.891   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      16.851   0.121   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      18.185   0.891   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0      19.518   0.121   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0       7.515   0.891   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       6.181   0.121   0.000  0.00  0.00           O+0
HETATM   17  N   UNK     0       7.515   2.431   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0       6.181   3.201   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.181   4.741   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.848   5.511   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.441   4.884   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0       2.410   6.029   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0       3.180   7.362   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.705   8.827   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.735   9.971   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.241   9.651   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.717   8.187   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.687   7.042   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.848   2.431   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       4.848   0.891   0.000  0.00  0.00           O+0
HETATM   31  N   UNK     0       3.514   3.201   0.000  0.00  0.00           N+0
HETATM   32  C   UNK     0       2.180   2.431   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.847   3.201   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -0.487   2.431   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -0.487   0.891   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -1.821   0.121   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -3.154   0.891   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -4.488   0.121   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      -3.154   2.431   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -1.821   3.201   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       2.180   0.891   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       0.847   0.121   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       3.514   0.121   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   15                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13                                                            
CONECT   15    4   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19   29                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   28                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   28                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   20   23                                                  
CONECT   29   18   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   33   41                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   40                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40                                                       
CONECT   40   39   34                                                       
CONECT   41   32   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41                                                            
MASTER        0    0    0    0    0    0    0    0   43    0   90    0
END

View in JSmol

Synonyms

Value	Source
K-T-W-Y	ChEBI
KTWY	ChEBI
L-Lys-L-THR-L-TRP-L-tyr	ChEBI

Chemical Formula

C₃₀H₄₀N₆O₇

Average Mass

596.6850 Da

Monoisotopic Mass

596.29585 Da

IUPAC Name

(2S)-2-{[(2S)-2-{[(2S,3R)-2-{[(2S)-2,6-diamino-1-hydroxyhexylidene]amino}-1,3-dihydroxybutylidene]amino}-1-hydroxy-3-(1H-indol-3-yl)propylidene]amino}-3-(4-hydroxyphenyl)propanoic acid

Traditional Name

(2S)-2-{[(2S)-2-{[(2S,3R)-2-{[(2S)-2,6-diamino-1-hydroxyhexylidene]amino}-1,3-dihydroxybutylidene]amino}-1-hydroxy-3-(1H-indol-3-yl)propylidene]amino}-3-(4-hydroxyphenyl)propanoic acid

CAS Registry Number

Not Available

SMILES

C[C@@H](O)[C@H](N=C(O)[C@@H](N)CCCCN)C(O)=N[C@@H](CC1=CNC2=CC=CC=C12)C(O)=N[C@@H](CC1=CC=C(O)C=C1)C(O)=O

InChI Identifier

InChI=1S/C30H40N6O7/c1-17(37)26(36-27(39)22(32)7-4-5-13-31)29(41)34-24(15-19-16-33-23-8-3-2-6-21(19)23)28(40)35-25(30(42)43)14-18-9-11-20(38)12-10-18/h2-3,6,8-12,16-17,22,24-26,33,37-38H,4-5,7,13-15,31-32H2,1H3,(H,34,41)(H,35,40)(H,36,39)(H,42,43)/t17-,22+,24+,25+,26+/m1/s1

InChI Key

JMENHIOOENGKIL-JGFWFPDNSA-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
Trypanosoma brucei	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Oligopeptides

Alternative Parents

Substituents

Alpha-oligopeptide
Tyrosine or derivatives
Phenylalanine or derivatives
N-acyl-l-alpha-amino acid
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Triptan
3-phenylpropanoic-acid
3-alkylindole
N-substituted-alpha-amino acid
Alpha-amino acid or derivatives
Amphetamine or derivatives
Indole
Indole or derivatives
1-hydroxy-2-unsubstituted benzenoid
Phenol
N-acyl-amine
Monocyclic benzene moiety
Fatty acyl
Fatty amide
Substituted pyrrole
Benzenoid
Heteroaromatic compound
Pyrrole
Carboxamide group
Secondary alcohol
Secondary carboxylic acid amide
Amino acid or derivatives
Amino acid
Azacycle
Organoheterocyclic compound
Carboxylic acid
Monocarboxylic acid or derivatives
Primary amine
Organic oxygen compound
Organic nitrogen compound
Carbonyl group
Alcohol
Hydrocarbon derivative
Organic oxide
Amine
Organooxygen compound
Organonitrogen compound
Primary aliphatic amine
Organopnictogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

tetrapeptide (CHEBI:73597 )

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	-0.25	ALOGPS
logP	-2.4	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	2.93	ChemAxon
pKa (Strongest Basic)	10.37	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	243.36 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	159.53 m³·mol⁻¹	ChemAxon
Polarizability	63.05 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

28639380

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

71464642

PDB ID

Not Available

ChEBI ID

73597

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2s)-2-{[(2s)-2-{[(2s,3r)-2-{[(2s)-2,6-diamino-1-hydroxyhexylidene]amino}-1,3-dihydroxybutylidene]amino}-1-hydroxy-3-(1h-indol-3-yl)propylidene]amino}-3-(4-hydroxyphenyl)propanoic acid (NP0152067)

MOL for NP0152067 ((2s)-2-{[(2s)-2-{[(2s,3r)-2-{[(2s)-2,6-diamino-1-hydroxyhexylidene]amino}-1,3-dihydroxybutylidene]amino}-1-hydroxy-3-(1h-indol-3-yl)propylidene]amino}-3-(4-hydroxyphenyl)propanoic acid)

3D MOL for NP0152067 ((2s)-2-{[(2s)-2-{[(2s,3r)-2-{[(2s)-2,6-diamino-1-hydroxyhexylidene]amino}-1,3-dihydroxybutylidene]amino}-1-hydroxy-3-(1h-indol-3-yl)propylidene]amino}-3-(4-hydroxyphenyl)propanoic acid)

3D SDF for NP0152067 ((2s)-2-{[(2s)-2-{[(2s,3r)-2-{[(2s)-2,6-diamino-1-hydroxyhexylidene]amino}-1,3-dihydroxybutylidene]amino}-1-hydroxy-3-(1h-indol-3-yl)propylidene]amino}-3-(4-hydroxyphenyl)propanoic acid)

3D-SDF for NP0152067 ((2s)-2-{[(2s)-2-{[(2s,3r)-2-{[(2s)-2,6-diamino-1-hydroxyhexylidene]amino}-1,3-dihydroxybutylidene]amino}-1-hydroxy-3-(1h-indol-3-yl)propylidene]amino}-3-(4-hydroxyphenyl)propanoic acid)

PDB for NP0152067 ((2s)-2-{[(2s)-2-{[(2s,3r)-2-{[(2s)-2,6-diamino-1-hydroxyhexylidene]amino}-1,3-dihydroxybutylidene]amino}-1-hydroxy-3-(1h-indol-3-yl)propylidene]amino}-3-(4-hydroxyphenyl)propanoic acid)

3D PDB for NP0152067 ((2s)-2-{[(2s)-2-{[(2s,3r)-2-{[(2s)-2,6-diamino-1-hydroxyhexylidene]amino}-1,3-dihydroxybutylidene]amino}-1-hydroxy-3-(1h-indol-3-yl)propylidene]amino}-3-(4-hydroxyphenyl)propanoic acid)

SMILES for NP0152067 ((2s)-2-{[(2s)-2-{[(2s,3r)-2-{[(2s)-2,6-diamino-1-hydroxyhexylidene]amino}-1,3-dihydroxybutylidene]amino}-1-hydroxy-3-(1h-indol-3-yl)propylidene]amino}-3-(4-hydroxyphenyl)propanoic acid)

INCHI for NP0152067 ((2s)-2-{[(2s)-2-{[(2s,3r)-2-{[(2s)-2,6-diamino-1-hydroxyhexylidene]amino}-1,3-dihydroxybutylidene]amino}-1-hydroxy-3-(1h-indol-3-yl)propylidene]amino}-3-(4-hydroxyphenyl)propanoic acid)

Structure for NP0152067 ((2s)-2-{[(2s)-2-{[(2s,3r)-2-{[(2s)-2,6-diamino-1-hydroxyhexylidene]amino}-1,3-dihydroxybutylidene]amino}-1-hydroxy-3-(1h-indol-3-yl)propylidene]amino}-3-(4-hydroxyphenyl)propanoic acid)

3D Structure for NP0152067 ((2s)-2-{[(2s)-2-{[(2s,3r)-2-{[(2s)-2,6-diamino-1-hydroxyhexylidene]amino}-1,3-dihydroxybutylidene]amino}-1-hydroxy-3-(1h-indol-3-yl)propylidene]amino}-3-(4-hydroxyphenyl)propanoic acid)