NP-MRD: Showing NP-Card for 2-amino-n-[3-(dichloromethyl)-6,8-dihydroxy-3-methyl-1-oxo-4a,5,6,7-tetrahydro-4h-2-benzopyran-4-yl]propanimidic acid (NP0184817)

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Record Information

Version

2.0

Created at

2022-09-04 00:02:42 UTC

Updated at

2022-09-04 00:02:42 UTC

NP-MRD ID

NP0184817

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-amino-n-[3-(dichloromethyl)-6,8-dihydroxy-3-methyl-1-oxo-4a,5,6,7-tetrahydro-4h-2-benzopyran-4-yl]propanimidic acid

Description

2-Amino-N-[3-(dichloromethyl)-6,8-dihydroxy-3-methyl-1-oxo-3,4,4a,5,6,7-hexahydro-1H-2-benzopyran-4-yl]propanimidic acid belongs to the class of organic compounds known as benzopyrans. These are organic compounds containing a benzene ring fused to a pyran ring. Pyran a six-membered heterocyclic, non-aromatic ring, made up of five carbon atoms and one oxygen atom and containing two double bonds. 2-Amino-N-[3-(dichloromethyl)-6,8-dihydroxy-3-methyl-1-oxo-3,4,4a,5,6,7-hexahydro-1H-2-benzopyran-4-yl]propanimidic acid is a very strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 43 44  0  0  0  0  0  0  0  0999 V2000
    4.2708   -1.1862   -0.1416 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7678    0.2545   -0.0027 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7898    0.5551    1.4156 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4234    0.3414   -0.5801 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2761    0.1015   -1.8060 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2846    0.6879    0.2031 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0302    0.7719   -0.3668 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9833   -0.2496    0.2094 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4720   -1.6510   -0.1384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4870   -2.7028    0.1199 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0577   -3.6341    1.0860 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8374   -2.1786    0.5412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1929   -1.0488   -0.3553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4374   -0.9722   -1.0109 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2760   -0.1100   -0.5097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5423    1.0337   -1.3705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4988    1.0020   -2.2168 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7175    2.1561   -1.2348 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6610    2.1219   -0.2609 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2695    2.2408    1.1381 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2569    3.2623   -0.5537 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8722    3.1178   -2.1936 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7185    4.7666   -0.4626 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.3986   -1.8194    0.1885 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1192   -1.3949    0.5071 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4642   -1.4422   -1.1856 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4361    0.9431   -0.5243 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7484    0.4714    1.7992 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0841   -0.0002    1.9474 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3985    0.8879    1.2187 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0482    0.5255   -1.4658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0819   -0.1113    1.2968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2258   -1.6364   -1.2178 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4339   -1.8223    0.4850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6525   -3.3000   -0.7995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8946   -4.0850    1.3901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7746   -1.7430    1.5722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6096   -2.9445    0.5680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4482   -1.4404   -1.9313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4207    3.3083    1.3909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2644    1.7268    1.1622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5738    1.8225    1.8925 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0550    3.3742    0.1969 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  1
 19 21  1  0
 21 22  1  0
 21 23  1  0
 19  7  1  0
 15  8  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  6
  3 28  1  0
  3 29  1  0
  6 30  1  0
  7 31  1  6
  8 32  1  1
  9 33  1  0
  9 34  1  0
 10 35  1  6
 11 36  1  0
 12 37  1  0
 12 38  1  0
 14 39  1  0
 20 40  1  0
 20 41  1  0
 20 42  1  0
 21 43  1  0
M  END


  Mrv1533004241512372D          

 23 24  0  0  0  0            999 V2000
    2.8579    2.4750    0.0000 C   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
    1.4289    2.4750    0.0000 N   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 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 N   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
    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 O   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   -1.6500    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   -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
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1100   -0.3837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2773    0.2871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6646    1.0156    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.5472    0.2583    0.0000 Cl  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
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
  7 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 13 23  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0184817

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(N)C(=O)NC1C2CC(O)CC(O)=C2C(=O)OC1(C)C(Cl)Cl

> <INCHI_IDENTIFIER>
InChI=1S/C14H20Cl2N2O5/c1-5(17)11(21)18-10-7-3-6(19)4-8(20)9(7)12(22)23-14(10,2)13(15)16/h5-7,10,13,19-20H,3-4,17H2,1-2H3,(H,18,21)

> <INCHI_KEY>
JSRXKUDJDNEKAW-UHFFFAOYSA-N

> <FORMULA>
C14H20Cl2N2O5

> <MOLECULAR_WEIGHT>
367.22

> <EXACT_MASS>
366.0749272

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
34.62991363648734

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-N-[3-(dichloromethyl)-6,8-dihydroxy-3-methyl-1-oxo-3,4,4a,5,6,7-hexahydro-1H-2-benzopyran-4-yl]propanamide

> <ALOGPS_LOGP>
0.03

> <JCHEM_LOGP>
-0.7734449073841041

> <ALOGPS_LOGS>
-2.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.320445966610723

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.085346404537159

> <JCHEM_PKA_STRONGEST_BASIC>
8.23254888412944

> <JCHEM_POLAR_SURFACE_AREA>
121.88000000000002

> <JCHEM_REFRACTIVITY>
84.9253

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.53e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-N-[3-(dichloromethyl)-6,8-dihydroxy-3-methyl-1-oxo-4a,5,6,7-tetrahydro-4H-2-benzopyran-4-yl]propanamide

> <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       5.335   4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       2.667   4.620   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM    6  N   UNK     0       2.667   1.540   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       8.002  -0.000   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.205  -0.716   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.518   0.536   0.000  0.00  0.00           C+0
HETATM   21 Cl   UNK     0       1.241   1.896   0.000  0.00  0.00          Cl+0
HETATM   22 Cl   UNK     0      -1.021   0.482   0.000  0.00  0.00          Cl+0
HETATM   23  O   UNK     0       5.335  -4.620   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8   18                                                  
CONECT    8    7    9   14                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14   23                                                  
CONECT   14   13    8   15                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17    7   19   20                                             
CONECT   19   18                                                            
CONECT   20   18   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   13                                                            
MASTER        0    0    0    0    0    0    0    0   23    0   48    0
END

View in JSmol

Synonyms

Value	Source
2-Amino-N-[3-(dichloromethyl)-6,8-dihydroxy-3-methyl-1-oxo-3,4,4a,5,6,7-hexahydro-1H-2-benzopyran-4-yl]propanimidate	Generator

Chemical Formula

C₁₄H₂₀Cl₂N₂O₅

Average Mass

367.2200 Da

Monoisotopic Mass

366.07493 Da

IUPAC Name

2-amino-N-[3-(dichloromethyl)-6,8-dihydroxy-3-methyl-1-oxo-3,4,4a,5,6,7-hexahydro-1H-2-benzopyran-4-yl]propanamide

Traditional Name

2-amino-N-[3-(dichloromethyl)-6,8-dihydroxy-3-methyl-1-oxo-4a,5,6,7-tetrahydro-4H-2-benzopyran-4-yl]propanamide

CAS Registry Number

Not Available

SMILES

CC(N)C(=O)NC1C2CC(O)CC(O)=C2C(=O)OC1(C)C(Cl)Cl

InChI Identifier

InChI=1S/C14H20Cl2N2O5/c1-5(17)11(21)18-10-7-3-6(19)4-8(20)9(7)12(22)23-14(10,2)13(15)16/h5-7,10,13,19-20H,3-4,17H2,1-2H3,(H,18,21)

InChI Key

JSRXKUDJDNEKAW-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 benzopyrans. These are organic compounds containing a benzene ring fused to a pyran ring. Pyran a six-membered heterocyclic, non-aromatic ring, made up of five carbon atoms and one oxygen atom and containing two double bonds.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzopyrans

Sub Class

Not Available

Direct Parent

Benzopyrans

Alternative Parents

Substituents

Benzopyran
Delta valerolactone
Delta_valerolactone
Oxane
Vinylogous acid
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Amino acid or derivatives
Carboxylic acid ester
Lactone
Secondary alcohol
Carboximidic acid
Carboximidic acid derivative
Carboxylic acid derivative
Enol
Oxacycle
Organic 1,3-dipolar compound
Monocarboxylic acid or derivatives
Propargyl-type 1,3-dipolar organic compound
Organic nitrogen compound
Amine
Alkyl halide
Hydrocarbon derivative
Organic oxide
Alkyl chloride
Alcohol
Primary aliphatic amine
Organic oxygen compound
Organohalogen compound
Organochloride
Organonitrogen compound
Organooxygen compound
Carbonyl group
Primary amine
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic 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	0.03	ALOGPS
logP	-0.77	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	9.09	ChemAxon
pKa (Strongest Basic)	8.23	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	121.88 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	84.93 m³·mol⁻¹	ChemAxon
Polarizability	34.63 Å³	ChemAxon
Number of Rings	2	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

54750673

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-amino-n-[3-(dichloromethyl)-6,8-dihydroxy-3-methyl-1-oxo-4a,5,6,7-tetrahydro-4h-2-benzopyran-4-yl]propanimidic acid (NP0184817)

MOL for NP0184817 (2-amino-n-[3-(dichloromethyl)-6,8-dihydroxy-3-methyl-1-oxo-4a,5,6,7-tetrahydro-4h-2-benzopyran-4-yl]propanimidic acid)

3D MOL for NP0184817 (2-amino-n-[3-(dichloromethyl)-6,8-dihydroxy-3-methyl-1-oxo-4a,5,6,7-tetrahydro-4h-2-benzopyran-4-yl]propanimidic acid)

3D SDF for NP0184817 (2-amino-n-[3-(dichloromethyl)-6,8-dihydroxy-3-methyl-1-oxo-4a,5,6,7-tetrahydro-4h-2-benzopyran-4-yl]propanimidic acid)

3D-SDF for NP0184817 (2-amino-n-[3-(dichloromethyl)-6,8-dihydroxy-3-methyl-1-oxo-4a,5,6,7-tetrahydro-4h-2-benzopyran-4-yl]propanimidic acid)

PDB for NP0184817 (2-amino-n-[3-(dichloromethyl)-6,8-dihydroxy-3-methyl-1-oxo-4a,5,6,7-tetrahydro-4h-2-benzopyran-4-yl]propanimidic acid)

3D PDB for NP0184817 (2-amino-n-[3-(dichloromethyl)-6,8-dihydroxy-3-methyl-1-oxo-4a,5,6,7-tetrahydro-4h-2-benzopyran-4-yl]propanimidic acid)

SMILES for NP0184817 (2-amino-n-[3-(dichloromethyl)-6,8-dihydroxy-3-methyl-1-oxo-4a,5,6,7-tetrahydro-4h-2-benzopyran-4-yl]propanimidic acid)

INCHI for NP0184817 (2-amino-n-[3-(dichloromethyl)-6,8-dihydroxy-3-methyl-1-oxo-4a,5,6,7-tetrahydro-4h-2-benzopyran-4-yl]propanimidic acid)

Structure for NP0184817 (2-amino-n-[3-(dichloromethyl)-6,8-dihydroxy-3-methyl-1-oxo-4a,5,6,7-tetrahydro-4h-2-benzopyran-4-yl]propanimidic acid)

3D Structure for NP0184817 (2-amino-n-[3-(dichloromethyl)-6,8-dihydroxy-3-methyl-1-oxo-4a,5,6,7-tetrahydro-4h-2-benzopyran-4-yl]propanimidic acid)