NP-MRD: Showing NP-Card for (2s)-2-{[(2s,3s)-2-amino-1-hydroxy-3-methylpentylidene]amino}-3-(3h-imidazol-4-yl)propanoic acid (NP0145338)

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Record Information

Version

2.0

Created at

2022-09-02 00:30:53 UTC

Updated at

2022-09-02 00:30:53 UTC

NP-MRD ID

NP0145338

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2s)-2-{[(2s,3s)-2-amino-1-hydroxy-3-methylpentylidene]amino}-3-(3h-imidazol-4-yl)propanoic acid

Description

Ile-His, also known as IH or L-ile-L-his, 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. Ile-His 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,3s)-2-amino-1-hydroxy-3-methylpentylidene]amino}-3-(3h-imidazol-4-yl)propanoic acid is found in Trypanosoma brucei. (2s)-2-{[(2s,3s)-2-amino-1-hydroxy-3-methylpentylidene]amino}-3-(3h-imidazol-4-yl)propanoic acid was first documented in 2020 (PMID: 33178027). Based on a literature review a small amount of articles have been published on Ile-His (PMID: 35662982) (PMID: 34676037) (PMID: 34452239) (PMID: 32630001).

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 39 39  0  0  0  0  0  0  0  0999 V2000
    2.9036    1.5311   -0.0394 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3281    0.1162   -0.1351 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5385   -0.8985    0.5990 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2303   -2.2475    0.3046 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1238   -1.0868    0.2061 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9687   -1.4679   -1.1835 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1525   -0.0820    0.6492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0559    0.1433    2.0066 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4802    0.5623   -0.2618 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4546    1.5642    0.0237 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6323    0.8844    0.6935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2173   -0.1475   -0.2002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2273    0.0665   -1.1197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4852   -1.1021   -1.7367 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6727   -2.0396   -1.2361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9088   -1.4503   -0.3060 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9017    2.5999    0.9192 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2567    2.6415    1.3777 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7279    3.6767    1.3294 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8746    1.9224    1.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9957    1.8062   -0.5803 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7210    2.1442   -0.5280 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3761    0.0630    0.2890 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4566   -0.2221   -1.1885 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6237   -0.8036    1.7071 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4927   -3.0772    0.3702 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5879   -2.2363   -0.7512 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0617   -2.4222    0.9984 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7970   -2.0416    0.7659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0106   -1.7783   -1.3661 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2133   -0.7219   -1.8513 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6493   -0.0106    2.7060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7688    2.0605   -0.9250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3921    1.6789    0.9129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3387    0.4502    1.6671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7277    1.0118   -1.3131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6598   -3.0947   -1.5532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1773   -1.9147    0.2633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5126    3.9222    0.7267 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 10 17  1  0
 17 19  1  0
 17 18  2  0
 16 12  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  2 23  1  0
  2 24  1  0
  3 25  1  1
  4 26  1  0
  4 27  1  0
  4 28  1  0
  5 29  1  1
  6 30  1  0
  6 31  1  0
  8 32  1  0
 10 33  1  6
 11 34  1  0
 11 35  1  0
 13 36  1  0
 15 37  1  0
 16 38  1  0
 19 39  1  0
M  END


  Mrv1652309022202302D          

 19 19  0  0  1  0            999 V2000
    1.9967    6.0643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    5.6518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    4.8268    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9967    4.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    4.4143    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1467    4.8268    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    3.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    3.1768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    3.1768    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    2.3518    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8612    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8612    1.1143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5757    2.3518    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  0  0  0  0
  3  4  1  6  0  0  0
  3  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  1  0  0  0
 10 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
 12 16  1  0  0  0  0
 10 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0145338

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC[C@H](C)[C@H](N)C(O)=N[C@@H](CC1=CN=CN1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H20N4O3/c1-3-7(2)10(13)11(17)16-9(12(18)19)4-8-5-14-6-15-8/h5-7,9-10H,3-4,13H2,1-2H3,(H,14,15)(H,16,17)(H,18,19)/t7-,9-,10-/m0/s1

> <INCHI_KEY>
QNBYCZTZNOVDMI-HGNGGELXSA-N

> <FORMULA>
C12H20N4O3

> <MOLECULAR_WEIGHT>
268.317

> <EXACT_MASS>
268.15354052

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
27.811916824101118

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-{[(2S,3S)-2-amino-1-hydroxy-3-methylpentylidene]amino}-3-(1H-imidazol-5-yl)propanoic acid

> <ALOGPS_LOGP>
-1.85

> <JCHEM_LOGP>
-3.433188577554921

> <ALOGPS_LOGS>
-2.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
4.189012602889801

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.295749814157704

> <JCHEM_PKA_STRONGEST_BASIC>
9.673078910626753

> <JCHEM_POLAR_SURFACE_AREA>
124.58999999999999

> <JCHEM_REFRACTIVITY>
69.4747

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.46e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-{[(2S,3S)-2-amino-1-hydroxy-3-methylpentylidene]amino}-3-(3H-imidazol-4-yl)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       3.727  11.320   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.393  10.550   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.393   9.010   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.727   8.240   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.060   8.240   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      -0.274   9.010   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       1.060   6.700   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       2.393   5.930   0.000  0.00  0.00           O+0
HETATM    9  N   UNK     0      -0.274   5.930   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      -0.274   4.390   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.060   3.620   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.306   1.175   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0       1.830  -0.290   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0       0.290  -0.290   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0      -0.186   1.175   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0      -1.608   3.620   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -1.608   2.080   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -2.941   4.390   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11   17                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   16                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   12                                                       
CONECT   17   10   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17                                                            
MASTER        0    0    0    0    0    0    0    0   19    0   38    0
END

View in JSmol

Synonyms

Value	Source
IH	ChEBI
Isoleucyl-histidine	ChEBI
Isoleucylhistidine	ChEBI
L-Ile-L-his	ChEBI

Chemical Formula

C₁₂H₂₀N₄O₃

Average Mass

268.3170 Da

Monoisotopic Mass

268.15354 Da

IUPAC Name

(2S)-2-{[(2S,3S)-2-amino-1-hydroxy-3-methylpentylidene]amino}-3-(1H-imidazol-5-yl)propanoic acid

Traditional Name

(2S)-2-{[(2S,3S)-2-amino-1-hydroxy-3-methylpentylidene]amino}-3-(3H-imidazol-4-yl)propanoic acid

CAS Registry Number

Not Available

SMILES

CC[C@H](C)[C@H](N)C(O)=N[C@@H](CC1=CN=CN1)C(O)=O

InChI Identifier

InChI=1S/C12H20N4O3/c1-3-7(2)10(13)11(17)16-9(12(18)19)4-8-5-14-6-15-8/h5-7,9-10H,3-4,13H2,1-2H3,(H,14,15)(H,16,17)(H,18,19)/t7-,9-,10-/m0/s1

InChI Key

QNBYCZTZNOVDMI-HGNGGELXSA-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 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
Histidine or derivatives
Isoleucine or derivatives
N-acyl-alpha amino acid or derivatives
N-acyl-alpha-amino acid
N-acyl-l-alpha-amino acid
Alpha-amino acid amide
Alpha-amino acid or derivatives
Imidazolyl carboxylic acid derivative
N-acyl-amine
Fatty amide
Fatty acyl
Azole
Imidazole
Heteroaromatic compound
Carboxamide group
Secondary carboxylic acid amide
Amino acid or derivatives
Amino acid
Carboxylic acid salt
Azacycle
Carboxylic acid
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Primary aliphatic amine
Organic zwitterion
Organic salt
Amine
Organic oxygen compound
Organic nitrogen compound
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organopnictogen compound
Primary amine
Organooxygen compound
Organonitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

dipeptide (CHEBI:73520 )

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	-1.8	ALOGPS
logP	-3.4	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	3.3	ChemAxon
pKa (Strongest Basic)	9.67	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	124.59 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	69.47 m³·mol⁻¹	ChemAxon
Polarizability	27.81 Å³	ChemAxon
Number of Rings	1	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

5382048

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

7019080

PDB ID

Not Available

ChEBI ID

73520

Good Scents ID

Not Available

References

General References

Hong FU, Castro M, Linse K: Tumor specifically internalizing peptide 'HN-1': Targeting the putative receptor retinoblastoma-regulated discoidin domain receptor 1 involved in metastasis. World J Clin Oncol. 2022 May 24;13(5):323-338. doi: 10.5306/wjco.v13.i5.323. [PubMed:35662982 ]
Xu Y, Jiang J, Wang H, Yu W, Sun G: Synthesis and Preclinical Evaluation of [(68)Ga]SP94 for Micro-PET Imaging of GRP78 Expression in Hepatocellular Carcinoma. ACS Med Chem Lett. 2021 Sep 3;12(10):1553-1558. doi: 10.1021/acsmedchemlett.1c00350. eCollection 2021 Oct 14. [PubMed:34676037 ]
Alabsi W, Acosta MF, Al-Obeidi FA, Hay M, Polt R, Mansour HM: Synthesis, Physicochemical Characterization, In Vitro 2D/3D Human Cell Culture, and In Vitro Aerosol Dispersion Performance of Advanced Spray Dried and Co-Spray Dried Angiotensin (1-7) Peptide and PNA5 with Trehalose as Microparticles/Nanoparticles for Targeted Respiratory Delivery as Dry Powder Inhalers. Pharmaceutics. 2021 Aug 17;13(8). pii: pharmaceutics13081278. doi: 10.3390/pharmaceutics13081278. [PubMed:34452239 ]
Hallberg M, Larhed M: From Angiotensin IV to Small Peptidemimetics Inhibiting Insulin-Regulated Aminopeptidase. Front Pharmacol. 2020 Oct 15;11:590855. doi: 10.3389/fphar.2020.590855. eCollection 2020. [PubMed:33178027 ]
Carlomagno T, Cringoli MC, Kralj S, Kurbasic M, Fornasiero P, Pengo P, Marchesan S: Biocatalysis of D,L-Peptide Nanofibrillar Hydrogel. Molecules. 2020 Jun 30;25(13). pii: molecules25132995. doi: 10.3390/molecules25132995. [PubMed:32630001 ]
LOTUS database [Link]

Showing NP-Card for (2s)-2-{[(2s,3s)-2-amino-1-hydroxy-3-methylpentylidene]amino}-3-(3h-imidazol-4-yl)propanoic acid (NP0145338)

MOL for NP0145338 ((2s)-2-{[(2s,3s)-2-amino-1-hydroxy-3-methylpentylidene]amino}-3-(3h-imidazol-4-yl)propanoic acid)

3D MOL for NP0145338 ((2s)-2-{[(2s,3s)-2-amino-1-hydroxy-3-methylpentylidene]amino}-3-(3h-imidazol-4-yl)propanoic acid)

3D SDF for NP0145338 ((2s)-2-{[(2s,3s)-2-amino-1-hydroxy-3-methylpentylidene]amino}-3-(3h-imidazol-4-yl)propanoic acid)

3D-SDF for NP0145338 ((2s)-2-{[(2s,3s)-2-amino-1-hydroxy-3-methylpentylidene]amino}-3-(3h-imidazol-4-yl)propanoic acid)

PDB for NP0145338 ((2s)-2-{[(2s,3s)-2-amino-1-hydroxy-3-methylpentylidene]amino}-3-(3h-imidazol-4-yl)propanoic acid)

3D PDB for NP0145338 ((2s)-2-{[(2s,3s)-2-amino-1-hydroxy-3-methylpentylidene]amino}-3-(3h-imidazol-4-yl)propanoic acid)

SMILES for NP0145338 ((2s)-2-{[(2s,3s)-2-amino-1-hydroxy-3-methylpentylidene]amino}-3-(3h-imidazol-4-yl)propanoic acid)

INCHI for NP0145338 ((2s)-2-{[(2s,3s)-2-amino-1-hydroxy-3-methylpentylidene]amino}-3-(3h-imidazol-4-yl)propanoic acid)

Structure for NP0145338 ((2s)-2-{[(2s,3s)-2-amino-1-hydroxy-3-methylpentylidene]amino}-3-(3h-imidazol-4-yl)propanoic acid)

3D Structure for NP0145338 ((2s)-2-{[(2s,3s)-2-amino-1-hydroxy-3-methylpentylidene]amino}-3-(3h-imidazol-4-yl)propanoic acid)