NP-MRD: Showing NP-Card for 3-(3-chloro-4-hydroxyphenyl)-2-[(1-hydroxy-4-methoxy-4-oxobut-2-en-1-ylidene)amino]propanoic acid (NP0293165)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-10 01:01:56 UTC

Updated at

2022-09-10 01:01:56 UTC

NP-MRD ID

NP0293165

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-(3-chloro-4-hydroxyphenyl)-2-[(1-hydroxy-4-methoxy-4-oxobut-2-en-1-ylidene)amino]propanoic acid

Description

3-(3-Chloro-4-hydroxyphenyl)-2-[(1-hydroxy-4-methoxy-4-oxobut-2-en-1-ylidene)amino]propanoic acid belongs to the class of organic compounds known as tyrosine and derivatives. Tyrosine and derivatives are compounds containing tyrosine or a derivative thereof resulting from reaction of tyrosine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. 3-(3-Chloro-4-hydroxyphenyl)-2-[(1-hydroxy-4-methoxy-4-oxobut-2-en-1-ylidene)amino]propanoic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 36 36  0  0  0  0  0  0  0  0999 V2000
    7.6650    1.2664    1.4593 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2872    1.5609    1.3303 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3626    0.6613    0.7984 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7732   -0.4580    0.4179 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9532    0.9991    0.6814 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1167    0.1179    0.1731 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6869    0.3977    0.0289 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2974    1.5432    0.4237 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8126   -0.5558   -0.5158 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5949   -0.2461   -0.6435 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4379   -1.1222    0.2240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8529   -0.7876    0.0750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6771   -1.4454   -0.8090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0080   -1.1360   -0.9547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5737   -0.1385   -0.2075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9271    0.2038   -0.3298 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7778    0.5406    0.6871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4498    1.8326    1.6750 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.4240    0.2130    0.8234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0122   -0.2140   -2.0468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2015   -0.5038   -2.9927 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2847    0.1275   -2.4429 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2942    1.9607    0.8622 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7891    0.2119    1.1309 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9567    1.2739    2.5399 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5867    1.9864    1.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4960   -0.8342   -0.1452 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1608   -1.4716   -0.8248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7332    0.8006   -0.2392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1326   -0.9581    1.2867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2439   -2.2095    0.0544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2118   -2.2421   -1.4012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6162   -1.6708   -1.6529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5492   -0.2552   -0.9619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8223    0.7601    1.5314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7077   -0.2085   -3.3046 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
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  2  0
 10 20  1  0
 20 22  1  0
 20 21  2  0
 19 12  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  5 26  1  0
  6 27  1  0
  9 28  1  0
 10 29  1  1
 11 30  1  0
 11 31  1  0
 13 32  1  0
 14 33  1  0
 16 34  1  0
 19 35  1  0
 22 36  1  0
M  END


  Mrv1533004241517192D          

 22 22  0  0  0  0            999 V2000
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -4.5375    0.0000 O   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
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    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
    2.8579   -0.8250    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
    3.5724    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 Cl  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
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -3.3000    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
  5  3  1  4  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 12 19  1  0  0  0  0
 10 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0293165

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)C=CC(=O)NC(CC1=CC=C(O)C(Cl)=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H14ClNO6/c1-22-13(19)5-4-12(18)16-10(14(20)21)7-8-2-3-11(17)9(15)6-8/h2-6,10,17H,7H2,1H3,(H,16,18)(H,20,21)

> <INCHI_KEY>
KCOKHEIACSQLBQ-UHFFFAOYSA-N

> <FORMULA>
C14H14ClNO6

> <MOLECULAR_WEIGHT>
327.72

> <EXACT_MASS>
327.0509649

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
31.086107454165244

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(3-chloro-4-hydroxyphenyl)-2-(4-methoxy-4-oxobut-2-enamido)propanoic acid

> <ALOGPS_LOGP>
2.68

> <JCHEM_LOGP>
1.758599783

> <ALOGPS_LOGS>
-3.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.939740581073774

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4310175018141167

> <JCHEM_PKA_STRONGEST_BASIC>
-0.9435697556607127

> <JCHEM_POLAR_SURFACE_AREA>
112.93000000000002

> <JCHEM_REFRACTIVITY>
78.0782

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.72e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(3-chloro-4-hydroxyphenyl)-2-(4-methoxy-4-oxobut-2-enamido)propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -2.667  -6.160   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -1.334  -8.470   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       0.000  -6.160   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667  -6.160   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       4.001  -6.930   0.000  0.00  0.00           O+0
HETATM    9  N   UNK     0       2.667  -4.620   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       4.001  -3.850   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.335  -1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.668   0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       9.336   0.770   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       8.002  -1.540   0.000  0.00  0.00           C+0
HETATM   18 Cl   UNK     0       9.336  -2.310   0.000  0.00  0.00          Cl+0
HETATM   19  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       6.668  -3.850   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       5.335  -6.160   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11   20                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   19                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   12                                                       
CONECT   20   10   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20                                                            
MASTER        0    0    0    0    0    0    0    0   22    0   44    0
END

View in JSmol

Synonyms

Value	Source
3-(3-Chloro-4-hydroxyphenyl)-2-[(1-hydroxy-4-methoxy-4-oxobut-2-en-1-ylidene)amino]propanoate	Generator

Chemical Formula

C₁₄H₁₄ClNO₆

Average Mass

327.7200 Da

Monoisotopic Mass

327.05096 Da

IUPAC Name

3-(3-chloro-4-hydroxyphenyl)-2-(4-methoxy-4-oxobut-2-enamido)propanoic acid

Traditional Name

3-(3-chloro-4-hydroxyphenyl)-2-(4-methoxy-4-oxobut-2-enamido)propanoic acid

CAS Registry Number

Not Available

SMILES

COC(=O)C=CC(=O)NC(CC1=CC=C(O)C(Cl)=C1)C(O)=O

InChI Identifier

InChI=1S/C14H14ClNO6/c1-22-13(19)5-4-12(18)16-10(14(20)21)7-8-2-3-11(17)9(15)6-8/h2-6,10,17H,7H2,1H3,(H,16,18)(H,20,21)

InChI Key

KCOKHEIACSQLBQ-UHFFFAOYSA-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 tyrosine and derivatives. Tyrosine and derivatives are compounds containing tyrosine or a derivative thereof resulting from reaction of tyrosine 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

Tyrosine and derivatives

Alternative Parents

Substituents

Tyrosine or derivatives
Phenylalanine or derivatives
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
3-phenylpropanoic-acid
Amphetamine or derivatives
2-chlorophenol
2-halophenol
1-hydroxy-2-unsubstituted benzenoid
Halobenzene
Chlorobenzene
Fatty acid ester
Phenol
Aryl chloride
Aryl halide
Monocyclic benzene moiety
Fatty acyl
Dicarboxylic acid or derivatives
Benzenoid
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Methyl ester
Carboxylic acid ester
Carboximidic acid
Carboximidic acid derivative
Organic 1,3-dipolar compound
Carboxylic acid
Propargyl-type 1,3-dipolar organic compound
Organic oxide
Organic oxygen compound
Organic nitrogen compound
Carbonyl group
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organochloride
Organohalogen 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	2.68	ALOGPS
logP	1.76	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	3.43	ChemAxon
pKa (Strongest Basic)	-0.94	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	112.93 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	78.08 m³·mol⁻¹	ChemAxon
Polarizability	31.09 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

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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3-(3-chloro-4-hydroxyphenyl)-2-[(1-hydroxy-4-methoxy-4-oxobut-2-en-1-ylidene)amino]propanoic acid (NP0293165)

MOL for NP0293165 (3-(3-chloro-4-hydroxyphenyl)-2-[(1-hydroxy-4-methoxy-4-oxobut-2-en-1-ylidene)amino]propanoic acid)

3D MOL for NP0293165 (3-(3-chloro-4-hydroxyphenyl)-2-[(1-hydroxy-4-methoxy-4-oxobut-2-en-1-ylidene)amino]propanoic acid)

3D SDF for NP0293165 (3-(3-chloro-4-hydroxyphenyl)-2-[(1-hydroxy-4-methoxy-4-oxobut-2-en-1-ylidene)amino]propanoic acid)

3D-SDF for NP0293165 (3-(3-chloro-4-hydroxyphenyl)-2-[(1-hydroxy-4-methoxy-4-oxobut-2-en-1-ylidene)amino]propanoic acid)

PDB for NP0293165 (3-(3-chloro-4-hydroxyphenyl)-2-[(1-hydroxy-4-methoxy-4-oxobut-2-en-1-ylidene)amino]propanoic acid)

3D PDB for NP0293165 (3-(3-chloro-4-hydroxyphenyl)-2-[(1-hydroxy-4-methoxy-4-oxobut-2-en-1-ylidene)amino]propanoic acid)

SMILES for NP0293165 (3-(3-chloro-4-hydroxyphenyl)-2-[(1-hydroxy-4-methoxy-4-oxobut-2-en-1-ylidene)amino]propanoic acid)

INCHI for NP0293165 (3-(3-chloro-4-hydroxyphenyl)-2-[(1-hydroxy-4-methoxy-4-oxobut-2-en-1-ylidene)amino]propanoic acid)

Structure for NP0293165 (3-(3-chloro-4-hydroxyphenyl)-2-[(1-hydroxy-4-methoxy-4-oxobut-2-en-1-ylidene)amino]propanoic acid)

3D Structure for NP0293165 (3-(3-chloro-4-hydroxyphenyl)-2-[(1-hydroxy-4-methoxy-4-oxobut-2-en-1-ylidene)amino]propanoic acid)