NP-MRD: Showing NP-Card for (2s)-2-{[(4-butanoyl-3-methoxy-5-methylphenyl)(hydroxy)methylidene]amino}-3-hydroxypropanoic acid (NP0250013)

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Record Information

Version

2.0

Created at

2022-09-07 12:44:09 UTC

Updated at

2022-09-07 12:44:09 UTC

NP-MRD ID

NP0250013

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2s)-2-{[(4-butanoyl-3-methoxy-5-methylphenyl)(hydroxy)methylidene]amino}-3-hydroxypropanoic acid

Description

Scopulamide belongs to the class of organic compounds known as n-acyl-alpha amino acids. N-acyl-alpha amino acids are compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen atom. Based on a literature review very few articles have been published on Scopulamide.

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 44 44  0  0  0  0  0  0  0  0999 V2000
    5.9945    0.1191   -0.7273 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4571    0.1840    0.6734 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9844   -0.1593    0.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1479    0.7486   -0.0506 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7640    1.6587   -0.6639 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7064    0.6472   -0.1600 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9841    1.5332   -0.9276 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6859    2.6153   -1.6598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4098    1.4160   -1.0191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1007    0.4297   -0.3583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5710    0.3096   -0.4576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3078    1.1922   -1.2246 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1752   -0.6256    0.1755 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6118   -0.7291    0.0680 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9927   -2.1438    0.4491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3835   -2.3352    0.3719 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2698    0.2710    0.9362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5852    1.0558    1.6320 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6451    0.3726    1.0088 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3823   -0.4577    0.4098 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0009   -0.3387    0.4985 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7570   -1.2182    1.2656 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0902   -2.2395    1.9560 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0671    1.1608   -1.1082 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9923   -0.3340   -0.6983 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3129   -0.5076   -1.3199 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5665    1.2139    1.0996 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0146   -0.4806    1.3592 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8861   -1.1801    0.3083 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7424   -0.1348    1.8327 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8975    3.1882   -2.2298 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3700    2.2439   -2.4296 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1345    3.2990   -0.9132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9904    2.1055   -1.6188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0402    2.1761   -1.1575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9619   -0.5744   -0.9944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4844   -2.8416   -0.2470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6552   -2.3583    1.4842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7564   -1.6312   -0.2427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1267    1.2514    0.8288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8795   -1.2438    0.9433 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3742   -2.8091    1.3189 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8437   -3.0031    2.2961 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5553   -1.8461    2.8575 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
  4  5  2  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  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
 21  6  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  0
  2 28  1  0
  3 29  1  0
  3 30  1  0
  8 31  1  0
  8 32  1  0
  8 33  1  0
  9 34  1  0
 20 41  1  0
 23 42  1  0
 23 43  1  0
 23 44  1  0
 12 35  1  0
 14 36  1  6
 15 37  1  0
 15 38  1  0
 16 39  1  0
 19 40  1  0
M  END


  Mrv1652309072214442D          

 23 23  0  0  1  0            999 V2000
   -0.7145    3.7125    0.0000 C   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    2.4750    0.0000 C   0  0  0  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
    1.4289    2.4750    0.0000 O   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
    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 C   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
    0.7145   -0.4125    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
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    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   -2.8875    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
    1.4289   -2.4750    0.0000 O   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 O   0  0  0  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
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  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  2  0  0  0  0
  6 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0250013

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCC(=O)C1=C(C)C=C(C=C1OC)C(O)=N[C@@H](CO)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H21NO6/c1-4-5-12(19)14-9(2)6-10(7-13(14)23-3)15(20)17-11(8-18)16(21)22/h6-7,11,18H,4-5,8H2,1-3H3,(H,17,20)(H,21,22)/t11-/m0/s1

> <INCHI_KEY>
UERRLUZGPOHSRG-NSHDSACASA-N

> <FORMULA>
C16H21NO6

> <MOLECULAR_WEIGHT>
323.345

> <EXACT_MASS>
323.1368874

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
33.72903996969692

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-{[(4-butanoyl-3-methoxy-5-methylphenyl)(hydroxy)methylidene]amino}-3-hydroxypropanoic acid

> <JCHEM_LOGP>
1.9255060413333334

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.6864091051051755

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1722045633258045

> <JCHEM_PKA_STRONGEST_BASIC>
0.34821244000967155

> <JCHEM_POLAR_SURFACE_AREA>
116.42000000000002

> <JCHEM_REFRACTIVITY>
83.81209999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-{[(4-butanoyl-3-methoxy-5-methylphenyl)(hydroxy)methylidene]amino}-3-hydroxypropanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       2.667   4.620   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   13  N   UNK     0      -0.000  -3.080   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0      -0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -1.334  -6.930   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       1.334  -6.930   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7   21                                                  
CONECT    7    6    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                                                       
CONECT   21   20    6   22                                                  
CONECT   22   21   23                                                       
CONECT   23   22                                                            
MASTER        0    0    0    0    0    0    0    0   23    0   46    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₆H₂₁NO₆

Average Mass

323.3450 Da

Monoisotopic Mass

323.13689 Da

IUPAC Name

(2S)-2-{[(4-butanoyl-3-methoxy-5-methylphenyl)(hydroxy)methylidene]amino}-3-hydroxypropanoic acid

Traditional Name

(2S)-2-{[(4-butanoyl-3-methoxy-5-methylphenyl)(hydroxy)methylidene]amino}-3-hydroxypropanoic acid

CAS Registry Number

Not Available

SMILES

CCCC(=O)C1=C(C)C=C(C=C1OC)C(O)=N[C@@H](CO)C(O)=O

InChI Identifier

InChI=1S/C16H21NO6/c1-4-5-12(19)14-9(2)6-10(7-13(14)23-3)15(20)17-11(8-18)16(21)22/h6-7,11,18H,4-5,8H2,1-3H3,(H,17,20)(H,21,22)/t11-/m0/s1

InChI Key

UERRLUZGPOHSRG-NSHDSACASA-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-acyl-alpha amino acids. N-acyl-alpha amino acids are compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen atom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

N-acyl-alpha amino acids

Alternative Parents

Substituents

Alkyl-phenylketone
N-acyl-alpha-amino acid
Serine or derivatives
Butyrophenone
Phenylketone
Phenoxy compound
Methoxybenzene
Aryl alkyl ketone
Aryl ketone
Phenol ether
Benzoyl
Anisole
Toluene
Beta-hydroxy acid
Alkyl aryl ether
Benzenoid
Hydroxy acid
Monocyclic benzene moiety
Ketone
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Monocarboxylic acid or derivatives
Ether
Carboxylic acid
Carboximidic acid derivative
Carboximidic acid
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Organonitrogen compound
Carbonyl group
Alcohol
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	1.93	ChemAxon
pKa (Strongest Acidic)	3.17	ChemAxon
pKa (Strongest Basic)	0.35	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	116.42 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	83.81 m³·mol⁻¹	ChemAxon
Polarizability	33.73 Å³	ChemAxon
Number of Rings	1	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

58196697

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

132526851

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-{[(4-butanoyl-3-methoxy-5-methylphenyl)(hydroxy)methylidene]amino}-3-hydroxypropanoic acid (NP0250013)

MOL for NP0250013 ((2s)-2-{[(4-butanoyl-3-methoxy-5-methylphenyl)(hydroxy)methylidene]amino}-3-hydroxypropanoic acid)

3D MOL for NP0250013 ((2s)-2-{[(4-butanoyl-3-methoxy-5-methylphenyl)(hydroxy)methylidene]amino}-3-hydroxypropanoic acid)

3D SDF for NP0250013 ((2s)-2-{[(4-butanoyl-3-methoxy-5-methylphenyl)(hydroxy)methylidene]amino}-3-hydroxypropanoic acid)

3D-SDF for NP0250013 ((2s)-2-{[(4-butanoyl-3-methoxy-5-methylphenyl)(hydroxy)methylidene]amino}-3-hydroxypropanoic acid)

PDB for NP0250013 ((2s)-2-{[(4-butanoyl-3-methoxy-5-methylphenyl)(hydroxy)methylidene]amino}-3-hydroxypropanoic acid)

3D PDB for NP0250013 ((2s)-2-{[(4-butanoyl-3-methoxy-5-methylphenyl)(hydroxy)methylidene]amino}-3-hydroxypropanoic acid)

SMILES for NP0250013 ((2s)-2-{[(4-butanoyl-3-methoxy-5-methylphenyl)(hydroxy)methylidene]amino}-3-hydroxypropanoic acid)

INCHI for NP0250013 ((2s)-2-{[(4-butanoyl-3-methoxy-5-methylphenyl)(hydroxy)methylidene]amino}-3-hydroxypropanoic acid)

Structure for NP0250013 ((2s)-2-{[(4-butanoyl-3-methoxy-5-methylphenyl)(hydroxy)methylidene]amino}-3-hydroxypropanoic acid)

3D Structure for NP0250013 ((2s)-2-{[(4-butanoyl-3-methoxy-5-methylphenyl)(hydroxy)methylidene]amino}-3-hydroxypropanoic acid)