NP-MRD: Showing NP-Card for (2s)-2-{[(2e)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-en-1-yl]amino}-3-sulfanylpropanoic acid (NP0321189)

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Record Information

Version

2.0

Created at

2022-09-11 23:16:13 UTC

Updated at

2022-09-11 23:16:13 UTC

NP-MRD ID

NP0321189

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2s)-2-{[(2e)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-en-1-yl]amino}-3-sulfanylpropanoic acid

Description

(2S)-2-{[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-en-1-yl]amino}-3-sulfanylpropanoic acid belongs to the class of organic compounds known as cysteine and derivatives. Cysteine and derivatives are compounds containing cysteine or a derivative thereof resulting from reaction of cysteine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. (2s)-2-{[(2e)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-en-1-yl]amino}-3-sulfanylpropanoic acid is found in Ananas comosus. Based on a literature review very few articles have been published on (2S)-2-{[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-en-1-yl]amino}-3-sulfanylpropanoic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 40 40  0  0  0  0  0  0  0  0999 V2000
   -4.1856    1.7702    3.0652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6384    1.1504    1.9001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7833    0.5248    0.9793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4210    0.4782    1.1596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5489   -0.1344    0.2640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1196   -0.1204    0.5635 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8045   -0.6526   -0.1924 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2356   -0.5818    0.2075 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0497    0.0855   -0.7223 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4396    0.0078   -0.4644 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9763    0.5935    0.7987 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2881   -0.2237    2.2407 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.2344    0.5241   -1.6474 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5796    0.9242   -2.6305 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6080    0.5636   -1.6696 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1007   -0.7066   -0.8343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4752   -0.6792   -1.0496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0563   -1.2578   -2.1638 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2767   -1.9088   -3.1393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3231   -0.0617   -0.1414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7094   -0.0544   -0.3940 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0734    2.0052    3.6849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5036    1.0718    3.6076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6187    2.6817    2.7627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0352    0.9585    2.0673 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1913    0.3757    1.4967 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4823   -1.1373   -1.1070 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6719   -1.5456    0.4801 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2250    0.0603    1.1419 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7382    0.9788   -1.1064 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7869   -1.0901   -0.4271 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8599    1.7000    0.8484 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0845    0.3721    0.7989 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5866    0.6509    3.0817 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0911   -0.2919   -1.9708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4604   -1.1950   -1.5599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9704   -2.5172   -3.7709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5418   -2.5435   -2.6259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7912   -1.1795   -3.8204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3007    0.4042    0.2889 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 10 13  1  0
 13 15  1  0
 13 14  2  0
  5 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 17 20  2  0
 20 21  1  0
 20  3  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  4 25  1  0
  6 26  1  0
  7 27  1  0
  8 28  1  0
  8 29  1  0
  9 30  1  0
 10 31  1  1
 11 32  1  0
 11 33  1  0
 12 34  1  0
 15 35  1  0
 16 36  1  0
 19 37  1  0
 19 38  1  0
 19 39  1  0
 21 40  1  0
M  END


  Mrv1652309122201162D          

 21 21  0  0  1  0            999 V2000
   -4.2868    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    5.7750    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    4.5375    0.0000 C   0  0  0  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    3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    1.6500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    7.0125    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  2  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  1  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
 10 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
  5 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 17 20  2  0  0  0  0
  3 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0321189

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(\C=C\CN[C@H](CS)C(O)=O)=CC(OC)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C14H19NO5S/c1-19-11-6-9(7-12(20-2)13(11)16)4-3-5-15-10(8-21)14(17)18/h3-4,6-7,10,15-16,21H,5,8H2,1-2H3,(H,17,18)/b4-3+/t10-/m1/s1

> <INCHI_KEY>
SGALCNPQZJSGQP-HMDXOVGESA-N

> <FORMULA>
C14H19NO5S

> <MOLECULAR_WEIGHT>
313.37

> <EXACT_MASS>
313.09839389

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
32.76832861464024

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-{[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-en-1-yl]amino}-3-sulfanylpropanoic acid

> <JCHEM_LOGP>
-0.8535234680306061

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.98732378920993

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.0966225969516668

> <JCHEM_PKA_STRONGEST_BASIC>
9.577509364220502

> <JCHEM_POLAR_SURFACE_AREA>
88.02000000000001

> <JCHEM_REFRACTIVITY>
82.8367

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-{[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-en-1-yl]amino}-3-sulfanylpropanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 12-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-22         0                                  
HETATM    1  C   UNK     0      -8.002  15.400   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -6.668  14.630   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -6.668  13.090   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.335  12.320   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.335  10.780   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.001  10.010   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.001   8.470   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.667   7.700   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      -2.667   6.160   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      -1.334   5.390   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   12  S   UNK     0      -0.000   3.080   0.000  0.00  0.00           S+0
HETATM   13  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       0.000   7.700   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       1.334   5.390   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -6.668  10.010   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -8.002  10.780   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -9.336  10.010   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0     -10.669  10.780   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -8.002  12.320   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -9.336  13.090   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   20                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   16                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   13                                                  
CONECT   11   10   12                                                       
CONECT   12   11                                                            
CONECT   13   10   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16    5   17                                                       
CONECT   17   16   18   20                                                  
CONECT   18   17   19                                                       
CONECT   19   18                                                            
CONECT   20   17    3   21                                                  
CONECT   21   20                                                            
MASTER        0    0    0    0    0    0    0    0   21    0   42    0
END

View in JSmol

Synonyms

Value	Source
(2S)-2-{[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-en-1-yl]amino}-3-sulfanylpropanoate	Generator
(2S)-2-{[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-en-1-yl]amino}-3-sulphanylpropanoate	Generator
(2S)-2-{[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-en-1-yl]amino}-3-sulphanylpropanoic acid	Generator

Chemical Formula

C₁₄H₁₉NO₅S

Average Mass

313.3700 Da

Monoisotopic Mass

313.09839 Da

IUPAC Name

(2S)-2-{[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-en-1-yl]amino}-3-sulfanylpropanoic acid

Traditional Name

(2S)-2-{[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-en-1-yl]amino}-3-sulfanylpropanoic acid

CAS Registry Number

Not Available

SMILES

COC1=CC(\C=C\CN[C@H](CS)C(O)=O)=CC(OC)=C1O

InChI Identifier

InChI=1S/C14H19NO5S/c1-19-11-6-9(7-12(20-2)13(11)16)4-3-5-15-10(8-21)14(17)18/h3-4,6-7,10,15-16,21H,5,8H2,1-2H3,(H,17,18)/b4-3+/t10-/m1/s1

InChI Key

SGALCNPQZJSGQP-HMDXOVGESA-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
Ananas comosus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cysteine and derivatives. Cysteine and derivatives are compounds containing cysteine or a derivative thereof resulting from reaction of cysteine 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

Cysteine and derivatives

Alternative Parents

Substituents

Cysteine or derivatives
D-alpha-amino acid
M-dimethoxybenzene
Dimethoxybenzene
Methoxyphenol
Alpha-amino acid
Phenoxy compound
Methoxybenzene
Styrene
Phenol ether
Anisole
Phenol
Alkyl aryl ether
Benzenoid
Monocyclic benzene moiety
Amino acid
Secondary amine
Monocarboxylic acid or derivatives
Ether
Secondary aliphatic amine
Carboxylic acid
Alkylthiol
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Carbonyl group
Amine
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	-0.85	ChemAxon
pKa (Strongest Acidic)	1.1	ChemAxon
pKa (Strongest Basic)	9.58	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	88.02 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	82.84 m³·mol⁻¹	ChemAxon
Polarizability	32.77 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

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

163185760

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-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-en-1-yl]amino}-3-sulfanylpropanoic acid (NP0321189)

MOL for NP0321189 ((2s)-2-{[(2e)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-en-1-yl]amino}-3-sulfanylpropanoic acid)

3D MOL for NP0321189 ((2s)-2-{[(2e)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-en-1-yl]amino}-3-sulfanylpropanoic acid)

3D SDF for NP0321189 ((2s)-2-{[(2e)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-en-1-yl]amino}-3-sulfanylpropanoic acid)

3D-SDF for NP0321189 ((2s)-2-{[(2e)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-en-1-yl]amino}-3-sulfanylpropanoic acid)

PDB for NP0321189 ((2s)-2-{[(2e)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-en-1-yl]amino}-3-sulfanylpropanoic acid)

3D PDB for NP0321189 ((2s)-2-{[(2e)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-en-1-yl]amino}-3-sulfanylpropanoic acid)

SMILES for NP0321189 ((2s)-2-{[(2e)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-en-1-yl]amino}-3-sulfanylpropanoic acid)

INCHI for NP0321189 ((2s)-2-{[(2e)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-en-1-yl]amino}-3-sulfanylpropanoic acid)

Structure for NP0321189 ((2s)-2-{[(2e)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-en-1-yl]amino}-3-sulfanylpropanoic acid)

3D Structure for NP0321189 ((2s)-2-{[(2e)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-en-1-yl]amino}-3-sulfanylpropanoic acid)