NP-MRD: Showing NP-Card for (2s)-2-{[(2s)-2-{[(2s)-2-amino-1-hydroxy-4-methylpentylidene]amino}-1-hydroxy-3-methylbutylidene]amino}-3-hydroxypropanoic acid (NP0150179)

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Record Information

Version

2.0

Created at

2022-09-02 06:12:32 UTC

Updated at

2022-09-02 06:12:32 UTC

NP-MRD ID

NP0150179

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2s)-2-{[(2s)-2-{[(2s)-2-amino-1-hydroxy-4-methylpentylidene]amino}-1-hydroxy-3-methylbutylidene]amino}-3-hydroxypropanoic acid

Description

Leu-Val-Ser, also known as L-leu-L-val-L-ser or L-V-S, 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. Leu-Val-Ser 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)-2-amino-1-hydroxy-4-methylpentylidene]amino}-1-hydroxy-3-methylbutylidene]amino}-3-hydroxypropanoic acid is found in Trypanosoma brucei. (2s)-2-{[(2s)-2-{[(2s)-2-amino-1-hydroxy-4-methylpentylidene]amino}-1-hydroxy-3-methylbutylidene]amino}-3-hydroxypropanoic acid was first documented in 2021 (PMID: 33664447). Based on a literature review very few articles have been published on Leu-Val-Ser.

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 49 48  0  0  0  0  0  0  0  0999 V2000
    5.3636    1.4176   -1.2943 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5420    0.9020   -0.1443 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5770    1.8900    0.9864 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1197    0.6805   -0.6221 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3305    0.1598    0.5759 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9592   -1.0707    0.9900 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8965   -0.0326    0.2379 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1867    1.0855   -0.1807 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3941   -1.1991    0.3473 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9618   -1.5480    0.0623 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8095   -0.3459    0.2982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8152    0.1935    1.5568 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5133    0.1786   -0.6264 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3251    1.3400   -0.3765 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3764    2.1403   -1.6636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1415    3.2843   -1.5166 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7324    0.9644   -0.0348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1108   -0.2296    0.0149 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6437    1.9744    0.2348 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4833   -2.6504    0.9622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6353   -3.8984    0.7823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8978   -3.0130    0.5767 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7556    2.1375   -1.8798 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3092    1.8856   -0.9327 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6024    0.5765   -1.9540 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0041   -0.0334    0.2182 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6312    2.2203    1.1134 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8684    2.7202    0.8770 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3024    1.3406    1.9266 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6568    1.6241   -0.9505 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1000   -0.0456   -1.4460 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3744    0.8572    1.4191 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0618   -1.7045    0.1604 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4624   -1.5261    1.7826 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2439    1.9870    0.2484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0587   -1.8958   -0.9907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3887   -0.1228    2.3232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9202    1.9718    0.4395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8492    1.4940   -2.4452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3675    2.3821   -2.0057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8391    3.3358   -2.2136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3707    2.8705    0.6033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4207   -2.3085    2.0060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2450   -4.7802    0.5381 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0902   -3.7257   -0.0193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0827   -4.1379    1.7152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5388   -2.9684    1.5012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9670   -4.0527    0.1548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3375   -2.3252   -0.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 20  1  0
 20 21  1  0
 20 22  1  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
 17 19  1  0
 17 18  2  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  2 26  1  0
  3 27  1  0
  3 28  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  5 32  1  1
  6 33  1  0
  6 34  1  0
  8 35  1  0
 10 36  1  6
 20 43  1  0
 21 44  1  0
 21 45  1  0
 21 46  1  0
 22 47  1  0
 22 48  1  0
 22 49  1  0
 12 37  1  0
 14 38  1  1
 15 39  1  0
 15 40  1  0
 16 41  1  0
 19 42  1  0
M  END


  Mrv1652309022208122D          

 22 21  0  0  1  0            999 V2000
    4.9500   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7125    0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    2.1434    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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  1  0  0  0
  5  7  1  0  0  0  0
  7  8  1  4  0  0  0
  7  9  2  0  0  0  0
 10  9  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  4  0  0  0
 11 13  2  0  0  0  0
 14 13  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 10 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0150179

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)C[C@H](N)C(O)=N[C@@H](C(C)C)C(O)=N[C@@H](CO)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H27N3O5/c1-7(2)5-9(15)12(19)17-11(8(3)4)13(20)16-10(6-18)14(21)22/h7-11,18H,5-6,15H2,1-4H3,(H,16,20)(H,17,19)(H,21,22)/t9-,10-,11-/m0/s1

> <INCHI_KEY>
VKVDRTGWLVZJOM-DCAQKATOSA-N

> <FORMULA>
C14H27N3O5

> <MOLECULAR_WEIGHT>
317.386

> <EXACT_MASS>
317.195070981

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
33.813224014029004

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-{[(2S)-2-{[(2S)-2-amino-1-hydroxy-4-methylpentylidene]amino}-1-hydroxy-3-methylbutylidene]amino}-3-hydroxypropanoic acid

> <ALOGPS_LOGP>
-2.37

> <JCHEM_LOGP>
-1.5639211940659552

> <ALOGPS_LOGS>
-3.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
3.8993847363508882

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3103313909379946

> <JCHEM_PKA_STRONGEST_BASIC>
9.6053899947013

> <JCHEM_POLAR_SURFACE_AREA>
148.73

> <JCHEM_REFRACTIVITY>
80.34840000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.33e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-{[(2S)-2-{[(2S)-2-amino-1-hydroxy-4-methylpentylidene]amino}-1-hydroxy-3-methylbutylidene]amino}-3-hydroxypropanoic 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       9.240  -2.667   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.470  -1.334   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.240  -0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.930  -1.334   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.160   0.000   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       6.930   1.334   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       4.620   0.000   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       3.850  -1.334   0.000  0.00  0.00           O+0
HETATM    9  N   UNK     0       3.850   1.334   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       2.310  -1.334   0.000  0.00  0.00           O+0
HETATM   13  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.310  -1.334   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -3.080  -2.667   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       0.000  -2.667   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -0.770  -4.001   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       1.540  -2.667   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       1.540   2.667   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.000   2.667   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.310   4.001   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11   20                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15   17                                                  
CONECT   15   14   16                                                       
CONECT   16   15                                                            
CONECT   17   14   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20   10   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20                                                            
MASTER        0    0    0    0    0    0    0    0   22    0   42    0
END

View in JSmol

Synonyms

Value	Source
L-Leu-L-val-L-ser	ChEBI
L-V-S	ChEBI
LVS	ChEBI

Chemical Formula

C₁₄H₂₇N₃O₅

Average Mass

317.3860 Da

Monoisotopic Mass

317.19507 Da

IUPAC Name

(2S)-2-{[(2S)-2-{[(2S)-2-amino-1-hydroxy-4-methylpentylidene]amino}-1-hydroxy-3-methylbutylidene]amino}-3-hydroxypropanoic acid

Traditional Name

(2S)-2-{[(2S)-2-{[(2S)-2-amino-1-hydroxy-4-methylpentylidene]amino}-1-hydroxy-3-methylbutylidene]amino}-3-hydroxypropanoic acid

CAS Registry Number

Not Available

SMILES

CC(C)C[C@H](N)C(O)=N[C@@H](C(C)C)C(O)=N[C@@H](CO)C(O)=O

InChI Identifier

InChI=1S/C14H27N3O5/c1-7(2)5-9(15)12(19)17-11(8(3)4)13(20)16-10(6-18)14(21)22/h7-11,18H,5-6,15H2,1-4H3,(H,16,20)(H,17,19)(H,21,22)/t9-,10-,11-/m0/s1

InChI Key

VKVDRTGWLVZJOM-DCAQKATOSA-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
Leucine or derivatives
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
N-acyl-l-alpha-amino acid
Valine or derivatives
Serine or derivatives
Alpha-amino acid amide
Alpha-amino acid or derivatives
N-substituted-alpha-amino acid
Beta-hydroxy acid
Fatty acyl
Fatty amide
Hydroxy acid
N-acyl-amine
Amino acid
Secondary carboxylic acid amide
Carboxamide group
Amino acid or derivatives
Monocarboxylic acid or derivatives
Carboxylic acid
Alcohol
Primary aliphatic amine
Organonitrogen compound
Organooxygen compound
Primary alcohol
Primary amine
Carbonyl group
Hydrocarbon derivative
Organic oxide
Amine
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

tripeptide (CHEBI:73578 )

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	-2.4	ALOGPS
logP	-1.6	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	3.31	ChemAxon
pKa (Strongest Basic)	9.61	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	148.73 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	80.35 m³·mol⁻¹	ChemAxon
Polarizability	33.81 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	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

8033835

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9858135

PDB ID

Not Available

ChEBI ID

73578

Good Scents ID

Not Available

References

General References

Liu WY, Zhang JT, Miyakawa T, Li GM, Gu RZ, Tanokura M: Antioxidant properties and inhibition of angiotensin-converting enzyme by highly active peptides from wheat gluten. Sci Rep. 2021 Mar 4;11(1):5206. doi: 10.1038/s41598-021-84820-7. [PubMed:33664447 ]
LOTUS database [Link]

Showing NP-Card for (2s)-2-{[(2s)-2-{[(2s)-2-amino-1-hydroxy-4-methylpentylidene]amino}-1-hydroxy-3-methylbutylidene]amino}-3-hydroxypropanoic acid (NP0150179)

MOL for NP0150179 ((2s)-2-{[(2s)-2-{[(2s)-2-amino-1-hydroxy-4-methylpentylidene]amino}-1-hydroxy-3-methylbutylidene]amino}-3-hydroxypropanoic acid)

3D MOL for NP0150179 ((2s)-2-{[(2s)-2-{[(2s)-2-amino-1-hydroxy-4-methylpentylidene]amino}-1-hydroxy-3-methylbutylidene]amino}-3-hydroxypropanoic acid)

3D SDF for NP0150179 ((2s)-2-{[(2s)-2-{[(2s)-2-amino-1-hydroxy-4-methylpentylidene]amino}-1-hydroxy-3-methylbutylidene]amino}-3-hydroxypropanoic acid)

3D-SDF for NP0150179 ((2s)-2-{[(2s)-2-{[(2s)-2-amino-1-hydroxy-4-methylpentylidene]amino}-1-hydroxy-3-methylbutylidene]amino}-3-hydroxypropanoic acid)

PDB for NP0150179 ((2s)-2-{[(2s)-2-{[(2s)-2-amino-1-hydroxy-4-methylpentylidene]amino}-1-hydroxy-3-methylbutylidene]amino}-3-hydroxypropanoic acid)

3D PDB for NP0150179 ((2s)-2-{[(2s)-2-{[(2s)-2-amino-1-hydroxy-4-methylpentylidene]amino}-1-hydroxy-3-methylbutylidene]amino}-3-hydroxypropanoic acid)

SMILES for NP0150179 ((2s)-2-{[(2s)-2-{[(2s)-2-amino-1-hydroxy-4-methylpentylidene]amino}-1-hydroxy-3-methylbutylidene]amino}-3-hydroxypropanoic acid)

INCHI for NP0150179 ((2s)-2-{[(2s)-2-{[(2s)-2-amino-1-hydroxy-4-methylpentylidene]amino}-1-hydroxy-3-methylbutylidene]amino}-3-hydroxypropanoic acid)

Structure for NP0150179 ((2s)-2-{[(2s)-2-{[(2s)-2-amino-1-hydroxy-4-methylpentylidene]amino}-1-hydroxy-3-methylbutylidene]amino}-3-hydroxypropanoic acid)

3D Structure for NP0150179 ((2s)-2-{[(2s)-2-{[(2s)-2-amino-1-hydroxy-4-methylpentylidene]amino}-1-hydroxy-3-methylbutylidene]amino}-3-hydroxypropanoic acid)