NP-MRD: Showing NP-Card for (2s)-2-{[(2e)-3-(3,4-dihydroxyphenyl)-1-hydroxyprop-2-en-1-ylidene]amino}-3-phenylpropanoic acid (NP0266731)

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Record Information

Version

2.0

Created at

2022-09-08 11:17:10 UTC

Updated at

2022-09-08 11:17:10 UTC

NP-MRD ID

NP0266731

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2s)-2-{[(2e)-3-(3,4-dihydroxyphenyl)-1-hydroxyprop-2-en-1-ylidene]amino}-3-phenylpropanoic acid

Description

N-Caffeoylalanine belongs to the class of organic compounds known as phenylalanine and derivatives. Phenylalanine and derivatives are compounds containing phenylalanine or a derivative thereof resulting from reaction of phenylalanine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. (2s)-2-{[(2e)-3-(3,4-dihydroxyphenyl)-1-hydroxyprop-2-en-1-ylidene]amino}-3-phenylpropanoic acid is found in Athyrium filix-femina. Based on a literature review very few articles have been published on N-Caffeoylalanine.

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 41 42  0  0  0  0  0  0  0  0999 V2000
    4.2421   -0.0649   -3.3386 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1600   -0.3360   -2.7785 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6828   -1.6561   -2.8815 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3624    0.6576   -2.0177 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1794    1.2944   -0.9188 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6970    0.3599    0.0791 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9357   -0.2170   -0.0903 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4709   -1.1097    0.8233 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7097   -1.4110    1.9331 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4710   -0.8410    2.1132 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9532    0.0443    1.1962 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1440    0.0643   -1.5131 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1509    0.7785   -1.1150 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2780    2.1555   -1.1820 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0828    0.1784   -0.6041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0809    0.9258   -0.2043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3489    0.4244    0.3195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6503   -0.9083    0.4570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8881   -1.3131    0.9675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8511   -0.4036    1.3517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0601   -0.8836    1.8513 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5524    0.9327    1.2153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4936    1.8762    1.5901 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3324    1.3281    0.7121 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0262   -1.9130   -3.6319 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0972    1.4686   -2.7268 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0558    1.7820   -1.4386 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6298    2.1141   -0.4426 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5657   -0.0063   -0.9455 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4451   -1.5659    0.6936 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1406   -2.1153    2.6464 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8828   -1.0952    3.0036 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9581    0.4844    1.3681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4784    2.6914   -1.6057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1839   -0.9007   -0.5510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9202    2.0082   -0.2817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9166   -1.6410    0.1647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0966   -2.3850    1.0643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8245   -0.3087    2.1577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3859    1.6609    1.9573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0916    2.3896    0.6023 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0
  2  1  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
  4 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  2  0
 11  6  1  0
 24 17  1  0
  3 25  1  0
  4 26  1  6
  5 27  1  0
  5 28  1  0
  7 29  1  0
  8 30  1  0
  9 31  1  0
 10 32  1  0
 11 33  1  0
 14 34  1  0
 15 35  1  0
 16 36  1  0
 18 37  1  0
 19 38  1  0
 21 39  1  0
 23 40  1  0
 24 41  1  0
M  END


  Mrv1652309082213172D          

 24 25  0  0  1  0            999 V2000
    0.0000   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  6 11  1  0  0  0  0
  4 12  1  1  0  0  0
 12 13  2  0  0  0  0
 13 14  1  4  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 17 24  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0266731

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC(=O)[C@H](CC1=CC=CC=C1)N=C(O)\C=C\C1=CC=C(O)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H17NO5/c20-15-8-6-13(11-16(15)21)7-9-17(22)19-14(18(23)24)10-12-4-2-1-3-5-12/h1-9,11,14,20-21H,10H2,(H,19,22)(H,23,24)/b9-7+/t14-/m0/s1

> <INCHI_KEY>
QPJDGIIOGMCKTH-KGXGESDWSA-N

> <FORMULA>
C18H17NO5

> <MOLECULAR_WEIGHT>
327.336

> <EXACT_MASS>
327.110672651

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
33.0385123236398

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-{[(2E)-3-(3,4-dihydroxyphenyl)-1-hydroxyprop-2-en-1-ylidene]amino}-3-phenylpropanoic acid

> <JCHEM_LOGP>
3.4683671139999994

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
5.942218772428065

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.668492460516802

> <JCHEM_PKA_STRONGEST_BASIC>
1.4069964619113753

> <JCHEM_POLAR_SURFACE_AREA>
110.35000000000001

> <JCHEM_REFRACTIVITY>
89.45980000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-{[(2E)-3-(3,4-dihydroxyphenyl)-1-hydroxyprop-2-en-1-ylidene]amino}-3-phenylpropanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 08-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-SEP-22         0                                  
HETATM    1  O   UNK     0       0.000  -9.240   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -1.334  -6.930   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.001 -10.010   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.001 -11.550   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667 -12.320   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0       1.334  -5.390   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   12                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   11                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10    6                                                       
CONECT   12    4   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   24                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   17                                                       
MASTER        0    0    0    0    0    0    0    0   24    0   50    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₈H₁₇NO₅

Average Mass

327.3360 Da

Monoisotopic Mass

327.11067 Da

IUPAC Name

(2S)-2-{[(2E)-3-(3,4-dihydroxyphenyl)-1-hydroxyprop-2-en-1-ylidene]amino}-3-phenylpropanoic acid

Traditional Name

(2S)-2-{[(2E)-3-(3,4-dihydroxyphenyl)-1-hydroxyprop-2-en-1-ylidene]amino}-3-phenylpropanoic acid

CAS Registry Number

Not Available

SMILES

OC(=O)[C@H](CC1=CC=CC=C1)N=C(O)\C=C\C1=CC=C(O)C(O)=C1

InChI Identifier

InChI=1S/C18H17NO5/c20-15-8-6-13(11-16(15)21)7-9-17(22)19-14(18(23)24)10-12-4-2-1-3-5-12/h1-9,11,14,20-21H,10H2,(H,19,22)(H,23,24)/b9-7+/t14-/m0/s1

InChI Key

QPJDGIIOGMCKTH-KGXGESDWSA-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
Athyrium filix-femina	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylalanine and derivatives. Phenylalanine and derivatives are compounds containing phenylalanine or a derivative thereof resulting from reaction of phenylalanine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Phenylalanine and derivatives

Alternative Parents

Substituents

Phenylalanine or derivatives
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
N-acyl-l-alpha-amino acid
Cinnamic acid or derivatives
Hydroxycinnamic acid or derivatives
Cinnamic acid amide
3-phenylpropanoic-acid
Amphetamine or derivatives
Catechol
Styrene
Phenol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Benzenoid
Monocyclic benzene moiety
Carboxamide group
Secondary carboxylic acid amide
Carboxylic acid
Monocarboxylic acid or derivatives
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organic oxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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	3.47	ChemAxon
pKa (Strongest Acidic)	3.67	ChemAxon
pKa (Strongest Basic)	1.41	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	110.35 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	89.46 m³·mol⁻¹	ChemAxon
Polarizability	33.04 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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

30830734

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

15228041

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2s)-2-{[(2e)-3-(3,4-dihydroxyphenyl)-1-hydroxyprop-2-en-1-ylidene]amino}-3-phenylpropanoic acid (NP0266731)

MOL for NP0266731 ((2s)-2-{[(2e)-3-(3,4-dihydroxyphenyl)-1-hydroxyprop-2-en-1-ylidene]amino}-3-phenylpropanoic acid)

3D MOL for NP0266731 ((2s)-2-{[(2e)-3-(3,4-dihydroxyphenyl)-1-hydroxyprop-2-en-1-ylidene]amino}-3-phenylpropanoic acid)

3D SDF for NP0266731 ((2s)-2-{[(2e)-3-(3,4-dihydroxyphenyl)-1-hydroxyprop-2-en-1-ylidene]amino}-3-phenylpropanoic acid)

3D-SDF for NP0266731 ((2s)-2-{[(2e)-3-(3,4-dihydroxyphenyl)-1-hydroxyprop-2-en-1-ylidene]amino}-3-phenylpropanoic acid)

PDB for NP0266731 ((2s)-2-{[(2e)-3-(3,4-dihydroxyphenyl)-1-hydroxyprop-2-en-1-ylidene]amino}-3-phenylpropanoic acid)

3D PDB for NP0266731 ((2s)-2-{[(2e)-3-(3,4-dihydroxyphenyl)-1-hydroxyprop-2-en-1-ylidene]amino}-3-phenylpropanoic acid)

SMILES for NP0266731 ((2s)-2-{[(2e)-3-(3,4-dihydroxyphenyl)-1-hydroxyprop-2-en-1-ylidene]amino}-3-phenylpropanoic acid)

INCHI for NP0266731 ((2s)-2-{[(2e)-3-(3,4-dihydroxyphenyl)-1-hydroxyprop-2-en-1-ylidene]amino}-3-phenylpropanoic acid)

Structure for NP0266731 ((2s)-2-{[(2e)-3-(3,4-dihydroxyphenyl)-1-hydroxyprop-2-en-1-ylidene]amino}-3-phenylpropanoic acid)

3D Structure for NP0266731 ((2s)-2-{[(2e)-3-(3,4-dihydroxyphenyl)-1-hydroxyprop-2-en-1-ylidene]amino}-3-phenylpropanoic acid)