NP-MRD: Showing NP-Card for (2s)-2-{[(5-chloro-8-hydroxy-3-methyl-1-oxo-3,4-dihydro-2-benzopyran-7-yl)(hydroxy)methylidene]amino}-3-hydroxypropanoic acid (NP0305559)

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Record Information

Version

2.0

Created at

2022-09-10 21:29:05 UTC

Updated at

2022-09-10 21:29:05 UTC

NP-MRD ID

NP0305559

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2s)-2-{[(5-chloro-8-hydroxy-3-methyl-1-oxo-3,4-dihydro-2-benzopyran-7-yl)(hydroxy)methylidene]amino}-3-hydroxypropanoic acid

Description

Serine ochratoxin A 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. (2s)-2-{[(5-chloro-8-hydroxy-3-methyl-1-oxo-3,4-dihydro-2-benzopyran-7-yl)(hydroxy)methylidene]amino}-3-hydroxypropanoic acid is found in Aspergillus ochraceus. Based on a literature review very few articles have been published on Serine ochratoxin A.

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 37 38  0  0  0  0  0  0  0  0999 V2000
    5.8836    0.8157    0.5529 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4587    0.3626    0.3562 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4564    1.4266    0.6626 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1030    0.9126    0.3543 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9932    1.3483    1.0494 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2127    2.5327    2.3204 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.2623    0.8976    0.7897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4803   -0.0560   -0.2258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8183   -0.5231   -0.4879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1023   -1.4408   -1.4510 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7871   -0.0389    0.2339 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1556   -0.4584    0.0303 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5232   -1.4048    1.1618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6530   -2.4830    1.1034 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0765    0.7249    0.0196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2914    0.5250   -0.1462 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5700    1.9931    0.1908 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6019   -0.5105   -0.9365 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5485   -1.4204   -1.9349 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8905   -0.0132   -0.6314 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0619   -0.4873   -1.3778 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8977   -1.3382   -2.2899 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3101    0.0350   -1.0343 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0129    1.4275    1.4685 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5004   -0.1036    0.7003 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2581    1.3066   -0.3608 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2512   -0.5117    1.0068 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6254    2.3033   -0.0180 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5305    1.7877    1.7121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1168    1.2639    1.3591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2518   -2.4184   -1.2632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2270   -1.0036   -0.9154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4033   -0.8907    2.1526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5633   -1.7669    1.0433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9110   -3.1365    0.4153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2336    2.2628    1.1039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1697   -1.9195   -2.3510 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
  5  6  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 12 15  1  0
 15 17  1  0
 15 16  2  0
  8 18  1  0
 18 19  1  0
 18 20  2  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23  2  1  0
 20  4  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  1
  3 28  1  0
  3 29  1  0
  7 30  1  0
 10 31  1  0
 12 32  1  6
 13 33  1  0
 13 34  1  0
 14 35  1  0
 17 36  1  0
 19 37  1  0
M  END


  Mrv1652309102223292D          

 23 24  0  0  1  0            999 V2000
    0.0000    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
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   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   -1.6500    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 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  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  4  0  0  0
  9 11  2  0  0  0  0
 12 11  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
  8 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
  4 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
  2 23  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0305559

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1CC2=C(Cl)C=C(C(O)=N[C@@H](CO)C(O)=O)C(O)=C2C(=O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C14H14ClNO7/c1-5-2-6-8(15)3-7(11(18)10(6)14(22)23-5)12(19)16-9(4-17)13(20)21/h3,5,9,17-18H,2,4H2,1H3,(H,16,19)(H,20,21)/t5?,9-/m0/s1

> <INCHI_KEY>
NZSINNOZGVDSIC-YQFNKJDISA-N

> <FORMULA>
C14H14ClNO7

> <MOLECULAR_WEIGHT>
343.72

> <EXACT_MASS>
343.0458795

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
32.10037416230375

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-{[(5-chloro-8-hydroxy-3-methyl-1-oxo-3,4-dihydro-1H-2-benzopyran-7-yl)(hydroxy)methylidene]amino}-3-hydroxypropanoic acid

> <JCHEM_LOGP>
2.7274237366666667

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
6.363786628040005

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.8505448013208756

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8460854542270945

> <JCHEM_POLAR_SURFACE_AREA>
136.65

> <JCHEM_REFRACTIVITY>
79.2164

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-{[(5-chloro-8-hydroxy-3-methyl-1-oxo-3,4-dihydro-2-benzopyran-7-yl)(hydroxy)methylidene]amino}-3-hydroxypropanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 10-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-22         0                                  
HETATM    1  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    6 Cl   UNK     0       5.335   1.540   0.000  0.00  0.00          Cl+0
HETATM    7  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       9.336  -2.310   0.000  0.00  0.00           O+0
HETATM   11  N   UNK     0       8.002  -4.620   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      10.669  -7.700   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      12.003  -5.390   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      10.669  -3.080   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   23                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   20                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   18                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13   15                                                  
CONECT   13   12   14                                                       
CONECT   14   13                                                            
CONECT   15   12   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18    8   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18    4   21                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21    2                                                       
MASTER        0    0    0    0    0    0    0    0   23    0   48    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₄H₁₄ClNO₇

Average Mass

343.7200 Da

Monoisotopic Mass

343.04588 Da

IUPAC Name

(2S)-2-{[(5-chloro-8-hydroxy-3-methyl-1-oxo-3,4-dihydro-1H-2-benzopyran-7-yl)(hydroxy)methylidene]amino}-3-hydroxypropanoic acid

Traditional Name

(2S)-2-{[(5-chloro-8-hydroxy-3-methyl-1-oxo-3,4-dihydro-2-benzopyran-7-yl)(hydroxy)methylidene]amino}-3-hydroxypropanoic acid

CAS Registry Number

Not Available

SMILES

CC1CC2=C(Cl)C=C(C(O)=N[C@@H](CO)C(O)=O)C(O)=C2C(=O)O1

InChI Identifier

InChI=1S/C14H14ClNO7/c1-5-2-6-8(15)3-7(11(18)10(6)14(22)23-5)12(19)16-9(4-17)13(20)21/h3,5,9,17-18H,2,4H2,1H3,(H,16,19)(H,20,21)/t5?,9-/m0/s1

InChI Key

NZSINNOZGVDSIC-YQFNKJDISA-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
Aspergillus ochraceus	LOTUS Database	35616633

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

N-acyl-alpha-amino acid
Serine or derivatives
Benzopyran
Isochromane
2-benzopyran
Halobenzoic acid or derivatives
3-halobenzoic acid or derivatives
Salicylic acid or derivatives
4-halophenol
Beta-hydroxy acid
Phenol
Aryl chloride
Aryl halide
Benzenoid
Hydroxy acid
Vinylogous acid
Carboxamide group
Carboxylic acid ester
Secondary carboxylic acid amide
Lactone
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Carboxylic acid
Oxacycle
Primary alcohol
Organic oxygen compound
Organic nitrogen compound
Alcohol
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organohalogen compound
Organochloride
Organonitrogen compound
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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	2.73	ChemAxon
pKa (Strongest Acidic)	2.85	ChemAxon
pKa (Strongest Basic)	-0.85	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	136.65 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	79.22 m³·mol⁻¹	ChemAxon
Polarizability	32.1 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

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

101935224

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-{[(5-chloro-8-hydroxy-3-methyl-1-oxo-3,4-dihydro-2-benzopyran-7-yl)(hydroxy)methylidene]amino}-3-hydroxypropanoic acid (NP0305559)

MOL for NP0305559 ((2s)-2-{[(5-chloro-8-hydroxy-3-methyl-1-oxo-3,4-dihydro-2-benzopyran-7-yl)(hydroxy)methylidene]amino}-3-hydroxypropanoic acid)

3D MOL for NP0305559 ((2s)-2-{[(5-chloro-8-hydroxy-3-methyl-1-oxo-3,4-dihydro-2-benzopyran-7-yl)(hydroxy)methylidene]amino}-3-hydroxypropanoic acid)

3D SDF for NP0305559 ((2s)-2-{[(5-chloro-8-hydroxy-3-methyl-1-oxo-3,4-dihydro-2-benzopyran-7-yl)(hydroxy)methylidene]amino}-3-hydroxypropanoic acid)

3D-SDF for NP0305559 ((2s)-2-{[(5-chloro-8-hydroxy-3-methyl-1-oxo-3,4-dihydro-2-benzopyran-7-yl)(hydroxy)methylidene]amino}-3-hydroxypropanoic acid)

PDB for NP0305559 ((2s)-2-{[(5-chloro-8-hydroxy-3-methyl-1-oxo-3,4-dihydro-2-benzopyran-7-yl)(hydroxy)methylidene]amino}-3-hydroxypropanoic acid)

3D PDB for NP0305559 ((2s)-2-{[(5-chloro-8-hydroxy-3-methyl-1-oxo-3,4-dihydro-2-benzopyran-7-yl)(hydroxy)methylidene]amino}-3-hydroxypropanoic acid)

SMILES for NP0305559 ((2s)-2-{[(5-chloro-8-hydroxy-3-methyl-1-oxo-3,4-dihydro-2-benzopyran-7-yl)(hydroxy)methylidene]amino}-3-hydroxypropanoic acid)

INCHI for NP0305559 ((2s)-2-{[(5-chloro-8-hydroxy-3-methyl-1-oxo-3,4-dihydro-2-benzopyran-7-yl)(hydroxy)methylidene]amino}-3-hydroxypropanoic acid)

Structure for NP0305559 ((2s)-2-{[(5-chloro-8-hydroxy-3-methyl-1-oxo-3,4-dihydro-2-benzopyran-7-yl)(hydroxy)methylidene]amino}-3-hydroxypropanoic acid)

3D Structure for NP0305559 ((2s)-2-{[(5-chloro-8-hydroxy-3-methyl-1-oxo-3,4-dihydro-2-benzopyran-7-yl)(hydroxy)methylidene]amino}-3-hydroxypropanoic acid)