NP-MRD: Showing NP-Card for (2s)-2-({2-[(2s,3r,4s)-3-ethenyl-5-(methoxycarbonyl)-2-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2h-pyran-4-yl]ethyl}amino)-3-phenylpropanoic acid (NP0210764)

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Record Information

Version

2.0

Created at

2022-09-05 08:43:29 UTC

Updated at

2022-09-05 08:43:29 UTC

NP-MRD ID

NP0210764

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2s)-2-({2-[(2s,3r,4s)-3-ethenyl-5-(methoxycarbonyl)-2-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2h-pyran-4-yl]ethyl}amino)-3-phenylpropanoic acid

Description

L-Phenylalaninosecologanin belongs to the class of organic compounds known as terpene glycosides. These are prenol lipids containing a carbohydrate moiety glycosidically bound to a terpene backbone. (2s)-2-({2-[(2s,3r,4s)-3-ethenyl-5-(methoxycarbonyl)-2-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2h-pyran-4-yl]ethyl}amino)-3-phenylpropanoic acid is found in Lonicera japonica. (2s)-2-({2-[(2s,3r,4s)-3-ethenyl-5-(methoxycarbonyl)-2-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2h-pyran-4-yl]ethyl}amino)-3-phenylpropanoic acid was first documented in 2012 (PMID: 22693961). Based on a literature review very few articles have been published on L-Phenylalaninosecologanin.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052210432D          

 38 40  0  0  1  0            999 V2000
    3.3809   -4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684   -5.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7309   -7.2849    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434   -7.9993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -8.7138    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434   -9.4283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309  -10.1427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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 36 38  1  0  0  0  0
M  END

     RDKit          3D

 73 75  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652309052210432D          

 38 40  0  0  1  0            999 V2000
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    7.0934   -2.2836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6809   -2.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559   -2.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059   -4.4270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  6  0  0  0
  6  5  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  6  0  0  0
  9 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  1  0  0  0
 11 13  1  0  0  0  0
 13 14  1  6  0  0  0
 13 15  1  0  0  0  0
  6 15  1  0  0  0  0
 15 16  1  1  0  0  0
  4 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 19 24  1  0  0  0  0
  3 24  1  0  0  0  0
 24 25  1  1  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 28 27  1  1  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 30 35  1  0  0  0  0
 28 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0210764

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](C=C)[C@@H]1CCN[C@@H](CC1=CC=CC=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C26H35NO11/c1-3-15-16(9-10-27-18(23(32)33)11-14-7-5-4-6-8-14)17(24(34)35-2)13-36-25(15)38-26-22(31)21(30)20(29)19(12-28)37-26/h3-8,13,15-16,18-22,25-31H,1,9-12H2,2H3,(H,32,33)/t15-,16+,18+,19-,20-,21+,22-,25+,26+/m1/s1

> <INCHI_KEY>
IEDHINQMIRRVDA-DBXUSRIBSA-N

> <FORMULA>
C26H35NO11

> <MOLECULAR_WEIGHT>
537.562

> <EXACT_MASS>
537.221010951

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
73

> <JCHEM_AVERAGE_POLARIZABILITY>
55.068756415296036

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-({2-[(2S,3R,4S)-3-ethenyl-5-(methoxycarbonyl)-2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-pyran-4-yl]ethyl}amino)-3-phenylpropanoic acid

> <JCHEM_LOGP>
-2.090489929877322

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.222010453937731

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.5696752830584515

> <JCHEM_PKA_STRONGEST_BASIC>
10.78437062650646

> <JCHEM_POLAR_SURFACE_AREA>
184.23999999999998

> <JCHEM_REFRACTIVITY>
131.33889999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-({2-[(2S,3R,4S)-3-ethenyl-5-(methoxycarbonyl)-2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-pyran-4-yl]ethyl}amino)-3-phenylpropanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0       6.311  -8.264   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.541  -9.597   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.001  -9.597   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.231 -10.931   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       4.001 -12.265   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       3.231 -13.598   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       4.001 -14.932   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       3.231 -16.266   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001 -17.599   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       3.231 -18.933   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       1.691 -16.266   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       0.921 -17.599   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       0.921 -14.932   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -0.619 -14.932   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       1.691 -13.598   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       0.921 -12.265   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       1.691 -10.931   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       0.921  -9.597   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.691  -8.264   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.921  -6.930   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       1.691  -5.596   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -0.619  -6.930   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -1.389  -5.596   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.231  -8.264   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.541  -6.930   0.000  0.00  0.00           C+0
HETATM   27  N   UNK     0       6.311  -5.596   0.000  0.00  0.00           N+0
HETATM   28  C   UNK     0       7.851  -5.596   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.621  -4.263   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      10.161  -4.263   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      10.931  -2.929   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      12.471  -2.929   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      13.241  -4.263   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      12.471  -5.596   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      10.931  -5.596   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       8.621  -6.930   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      10.161  -6.930   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       7.851  -8.264   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   24                                                  
CONECT    4    3    5   17                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   15                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   11                                                  
CONECT    9    8   10                                                       
CONECT   10    9                                                            
CONECT   11    8   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13    6   16                                                  
CONECT   16   15                                                            
CONECT   17    4   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   24                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22                                                            
CONECT   24   19    3   25                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   36                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   35                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   30                                                       
CONECT   36   28   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36                                                            
MASTER        0    0    0    0    0    0    0    0   38    0   80    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₆H₃₅NO₁₁

Average Mass

537.5620 Da

Monoisotopic Mass

537.22101 Da

IUPAC Name

(2S)-2-({2-[(2S,3R,4S)-3-ethenyl-5-(methoxycarbonyl)-2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-pyran-4-yl]ethyl}amino)-3-phenylpropanoic acid

Traditional Name

(2S)-2-({2-[(2S,3R,4S)-3-ethenyl-5-(methoxycarbonyl)-2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-pyran-4-yl]ethyl}amino)-3-phenylpropanoic acid

CAS Registry Number

Not Available

SMILES

COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](C=C)[C@@H]1CCN[C@@H](CC1=CC=CC=C1)C(O)=O

InChI Identifier

InChI=1S/C26H35NO11/c1-3-15-16(9-10-27-18(23(32)33)11-14-7-5-4-6-8-14)17(24(34)35-2)13-36-25(15)38-26-22(31)21(30)20(29)19(12-28)37-26/h3-8,13,15-16,18-22,25-31H,1,9-12H2,2H3,(H,32,33)/t15-,16+,18+,19-,20-,21+,22-,25+,26+/m1/s1

InChI Key

IEDHINQMIRRVDA-DBXUSRIBSA-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
Lonicera japonica	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as terpene glycosides. These are prenol lipids containing a carbohydrate moiety glycosidically bound to a terpene backbone.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene glycosides

Direct Parent

Terpene glycosides

Alternative Parents

Substituents

Phenylalanine or derivatives
Terpene glycoside
O-glycosyl compound
3-phenylpropanoic-acid
Secoiridoid-skeleton
Glycosyl compound
Monoterpenoid
Alpha-amino acid
Monocyclic monoterpenoid
Alpha-amino acid or derivatives
Amphetamine or derivatives
L-alpha-amino acid
Aromatic monoterpenoid
Aralkylamine
Dicarboxylic acid or derivatives
Oxane
Benzenoid
Monocyclic benzene moiety
Monosaccharide
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Methyl ester
Vinylogous ester
Amino acid
Secondary alcohol
Carboxylic acid ester
Amino acid or derivatives
Acetal
Oxacycle
Carboxylic acid derivative
Organoheterocyclic compound
Carboxylic acid
Secondary aliphatic amine
Secondary amine
Polyol
Organic nitrogen compound
Carbonyl group
Alcohol
Hydrocarbon derivative
Organic oxygen compound
Amine
Organopnictogen compound
Organic oxide
Primary alcohol
Organooxygen compound
Organonitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	-2.1	ChemAxon
pKa (Strongest Acidic)	1.57	ChemAxon
pKa (Strongest Basic)	10.78	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	184.24 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	131.34 m³·mol⁻¹	ChemAxon
Polarizability	55.07 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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

101189142

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Zheng ZF, Zhang QJ, Chen RY, Yu DQ: Four new N-contained iridoid glycosides from flower buds of Lonicera japonica. J Asian Nat Prod Res. 2012;14(8):729-37. doi: 10.1080/10286020.2012.688038. Epub 2012 Jun 14. [PubMed:22693961 ]
LOTUS database [Link]

Showing NP-Card for (2s)-2-({2-[(2s,3r,4s)-3-ethenyl-5-(methoxycarbonyl)-2-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2h-pyran-4-yl]ethyl}amino)-3-phenylpropanoic acid (NP0210764)

MOL for NP0210764 ((2s)-2-({2-[(2s,3r,4s)-3-ethenyl-5-(methoxycarbonyl)-2-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2h-pyran-4-yl]ethyl}amino)-3-phenylpropanoic acid)

3D MOL for NP0210764 ((2s)-2-({2-[(2s,3r,4s)-3-ethenyl-5-(methoxycarbonyl)-2-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2h-pyran-4-yl]ethyl}amino)-3-phenylpropanoic acid)

3D SDF for NP0210764 ((2s)-2-({2-[(2s,3r,4s)-3-ethenyl-5-(methoxycarbonyl)-2-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2h-pyran-4-yl]ethyl}amino)-3-phenylpropanoic acid)

3D-SDF for NP0210764 ((2s)-2-({2-[(2s,3r,4s)-3-ethenyl-5-(methoxycarbonyl)-2-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2h-pyran-4-yl]ethyl}amino)-3-phenylpropanoic acid)

PDB for NP0210764 ((2s)-2-({2-[(2s,3r,4s)-3-ethenyl-5-(methoxycarbonyl)-2-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2h-pyran-4-yl]ethyl}amino)-3-phenylpropanoic acid)

3D PDB for NP0210764 ((2s)-2-({2-[(2s,3r,4s)-3-ethenyl-5-(methoxycarbonyl)-2-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2h-pyran-4-yl]ethyl}amino)-3-phenylpropanoic acid)

SMILES for NP0210764 ((2s)-2-({2-[(2s,3r,4s)-3-ethenyl-5-(methoxycarbonyl)-2-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2h-pyran-4-yl]ethyl}amino)-3-phenylpropanoic acid)

INCHI for NP0210764 ((2s)-2-({2-[(2s,3r,4s)-3-ethenyl-5-(methoxycarbonyl)-2-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2h-pyran-4-yl]ethyl}amino)-3-phenylpropanoic acid)

Structure for NP0210764 ((2s)-2-({2-[(2s,3r,4s)-3-ethenyl-5-(methoxycarbonyl)-2-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2h-pyran-4-yl]ethyl}amino)-3-phenylpropanoic acid)

3D Structure for NP0210764 ((2s)-2-({2-[(2s,3r,4s)-3-ethenyl-5-(methoxycarbonyl)-2-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2h-pyran-4-yl]ethyl}amino)-3-phenylpropanoic acid)