NP-MRD: Showing NP-Card for (2e)-3-(3,5-dibromo-4-methoxyphenyl)-2-(n-hydroxyimino)-n-[2-(3h-imidazol-4-yl)ethyl]propanimidic acid (NP0172238)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

1.0

Created at

2022-09-03 09:05:59 UTC

Updated at

2022-09-03 09:05:59 UTC

NP-MRD ID

NP0172238

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2e)-3-(3,5-dibromo-4-methoxyphenyl)-2-(n-hydroxyimino)-n-[2-(3h-imidazol-4-yl)ethyl]propanimidic acid

Description

5-Bromoverongamine belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof. It was first documented in 2022 (PMID: 36075691). Based on a literature review a significant number of articles have been published on 5-Bromoverongamine (PMID: 36075690) (PMID: 36075689) (PMID: 36075688) (PMID: 36075687).

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 40 41  0  0  0  0  0  0  0  0999 V2000
    5.9424   -2.3651   -1.5700 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8806   -1.2162   -0.7806 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7358   -0.5873   -0.3391 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1078   -0.8836    0.8453 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9087   -2.2609    1.9158 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.9653   -0.2441    1.2697 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4151    0.7421    0.4794 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2115    1.4953    0.8237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0477    0.9488    0.3377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0651   -0.1301   -0.3536 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0313   -0.8469   -0.6923 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2987    1.6150    0.6322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2468    2.7920    1.3974 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4546    1.2447    0.2682 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7051    0.0801   -0.5123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1502   -0.0296   -0.9547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0894   -0.0869    0.1755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4586   -0.1914    0.0667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9567   -0.2097    1.3277 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9209   -0.1183    2.1937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7815   -0.0441    1.4913 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0543    1.0313   -0.7080 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1983    0.3939   -1.1384 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0227    0.8657   -2.8161 Br  0  0  0  0  0  0  0  0  0  0  0  0
    6.5672   -2.2903   -2.4657 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4234   -3.1731   -0.9439 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9265   -2.6622   -1.8952 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4948   -0.4996    2.2077 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1603    1.6212    1.9474 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3231    2.5320    0.3836 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0922   -1.7942   -0.3335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8351    3.5866    0.9202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4766   -0.8426    0.0487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1133    0.1603   -1.4678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2381   -0.9785   -1.5281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4474    0.8519   -1.5844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0565   -0.2523   -0.8309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9672   -0.1047    3.2840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7950    0.0353    1.8203 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6433    1.8154   -1.3674 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
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
  9 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
  7 22  1  0
 22 23  2  0
 23 24  1  0
 23  3  1  0
 21 17  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  6 28  1  0
  8 29  1  0
  8 30  1  0
 11 31  1  0
 13 32  1  0
 15 33  1  0
 15 34  1  0
 16 35  1  0
 16 36  1  0
 18 37  1  0
 20 38  1  0
 21 39  1  0
 22 40  1  0
M  END


  Mrv1652309032211062D          

 24 25  0  0  0  0            999 V2000
    1.4289   14.6036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   14.1911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   13.3661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   12.9536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   13.3661    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   12.1286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   11.7161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   10.8911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   10.4786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   10.8911    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   11.7161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    9.6536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    9.2411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    9.2411    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    8.4161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    8.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    7.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0964    6.6937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414    5.9090    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164    5.9090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7615    6.6937    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   12.1286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   12.9536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   13.3661    0.0000 Br  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
  4  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
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  4  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 17 21  1  0  0  0  0
  7 22  1  0  0  0  0
 22 23  2  0  0  0  0
  3 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0172238

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C(Br)C=C(C\C(=N/O)C(O)=NCCC2=CN=CN2)C=C1Br

> <INCHI_IDENTIFIER>
InChI=1S/C15H16Br2N4O3/c1-24-14-11(16)4-9(5-12(14)17)6-13(21-23)15(22)19-3-2-10-7-18-8-20-10/h4-5,7-8,23H,2-3,6H2,1H3,(H,18,20)(H,19,22)/b21-13+

> <INCHI_KEY>
HCLLNEPYJROFBM-FYJGNVAPSA-N

> <FORMULA>
C15H16Br2N4O3

> <MOLECULAR_WEIGHT>
460.126

> <EXACT_MASS>
457.958916

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
37.87874629507621

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E)-3-(3,5-dibromo-4-methoxyphenyl)-2-(N-hydroxyimino)-N-[2-(1H-imidazol-5-yl)ethyl]propanimidic acid

> <ALOGPS_LOGP>
2.89

> <JCHEM_LOGP>
2.2794934724455502

> <ALOGPS_LOGS>
-4.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
10.921200346620587

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.450666997175297

> <JCHEM_PKA_STRONGEST_BASIC>
6.757072652743631

> <JCHEM_POLAR_SURFACE_AREA>
103.09

> <JCHEM_REFRACTIVITY>
97.79300000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.58e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-3-(3,5-dibromo-4-methoxyphenyl)-2-(N-hydroxyimino)-N-[2-(3H-imidazol-4-yl)ethyl]propanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 03-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-SEP-22         0                                  
HETATM    1  C   UNK     0       2.667  27.260   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       4.001  26.490   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       4.001  24.950   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.335  24.180   0.000  0.00  0.00           C+0
HETATM    5 Br   UNK     0       6.668  24.950   0.000  0.00  0.00          Br+0
HETATM    6  C   UNK     0       5.335  22.640   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.001  21.870   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.001  20.330   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667  19.560   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       1.334  20.330   0.000  0.00  0.00           N+0
HETATM   11  O   UNK     0       1.334  21.870   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       2.667  18.020   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       4.001  17.250   0.000  0.00  0.00           O+0
HETATM   14  N   UNK     0       1.334  17.250   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0       1.334  15.710   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.667  14.940   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.667  13.400   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.913  12.495   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0       3.437  11.030   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0       1.897  11.030   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0       1.421  12.495   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0       2.667  22.640   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.667  24.180   0.000  0.00  0.00           C+0
HETATM   24 Br   UNK     0       1.334  24.950   0.000  0.00  0.00          Br+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   23                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8   22                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   12                                                  
CONECT   10    9   11                                                       
CONECT   11   10                                                            
CONECT   12    9   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   21                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   17                                                       
CONECT   22    7   23                                                       
CONECT   23   22    3   24                                                  
CONECT   24   23                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   50    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₅H₁₆Br₂N₄O₃

Average Mass

460.1260 Da

Monoisotopic Mass

457.95892 Da

IUPAC Name

(2E)-3-(3,5-dibromo-4-methoxyphenyl)-2-(N-hydroxyimino)-N-[2-(1H-imidazol-5-yl)ethyl]propanimidic acid

Traditional Name

(2E)-3-(3,5-dibromo-4-methoxyphenyl)-2-(N-hydroxyimino)-N-[2-(3H-imidazol-4-yl)ethyl]propanimidic acid

CAS Registry Number

Not Available

SMILES

COC1=C(Br)C=C(C\C(=N/O)C(O)=NCCC2=CN=CN2)C=C1Br

InChI Identifier

InChI=1S/C15H16Br2N4O3/c1-24-14-11(16)4-9(5-12(14)17)6-13(21-23)15(22)19-3-2-10-7-18-8-20-10/h4-5,7-8,23H,2-3,6H2,1H3,(H,18,20)(H,19,22)/b21-13+

InChI Key

HCLLNEPYJROFBM-FYJGNVAPSA-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 anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Phenoxy compound
Anisole
Methoxybenzene
Alkyl aryl ether
Halobenzene
Bromobenzene
Aryl bromide
Aryl halide
Fatty amide
Fatty acyl
Monocyclic benzene moiety
Heteroaromatic compound
Imidazole
Ketoxime
Azole
Secondary carboxylic acid amide
Carboxamide group
Carboxylic acid derivative
Organoheterocyclic compound
Azacycle
Ether
Oxime
Organic nitrogen compound
Organohalogen compound
Carbonyl group
Organobromide
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	2.89	ALOGPS
logP	2.28	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	1.45	ChemAxon
pKa (Strongest Basic)	6.76	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	103.09 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	97.79 m³·mol⁻¹	ChemAxon
Polarizability	37.88 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

10184029

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21575336

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Abioye AI, Sudfeld CR, Hughes MD, Aboud S, Muhihi A, Ulenga N, Nagu TJ, Wang M, Mugusi F, Fawzi WW: Iron status among HIV-infected adults during the first year of antiretroviral therapy in Tanzania. HIV Med. 2022 Sep 8. doi: 10.1111/hiv.13396. [PubMed:36075691 ]
Authors unspecified: Resources Round-up. Altern Lab Anim. 2022 Sep 8:2611929221121256. doi: 10.1177/02611929221121256. [PubMed:36075690 ]
Kim JU, Khan W, Arowoshola L, Ahmad M: Correspondence. Eur Heart J Qual Care Clin Outcomes. 2022 Aug 26. pii: 6677390. doi: 10.1093/ehjqcco/qcac051. [PubMed:36075689 ]
DaVault L: Field Amputations Facilitated by a Surgical Extraction Team. Am Surg. 2022 Sep 8:31348221114521. doi: 10.1177/00031348221114521. [PubMed:36075688 ]
Szanyi J, Walles JK, Tesfaye F, Gudeta AN, Bjorkman P: Intrauterine HIV exposure is associated with linear growth restriction among Ethiopian children in the first 18 months of life. Trop Med Int Health. 2022 Sep;27(9):823-830. doi: 10.1111/tmi.13805. Epub 2022 Aug 17. [PubMed:36075687 ]
LOTUS database [Link]

Showing NP-Card for (2e)-3-(3,5-dibromo-4-methoxyphenyl)-2-(n-hydroxyimino)-n-[2-(3h-imidazol-4-yl)ethyl]propanimidic acid (NP0172238)

MOL for NP0172238 ((2e)-3-(3,5-dibromo-4-methoxyphenyl)-2-(n-hydroxyimino)-n-[2-(3h-imidazol-4-yl)ethyl]propanimidic acid)

3D MOL for NP0172238 ((2e)-3-(3,5-dibromo-4-methoxyphenyl)-2-(n-hydroxyimino)-n-[2-(3h-imidazol-4-yl)ethyl]propanimidic acid)

3D SDF for NP0172238 ((2e)-3-(3,5-dibromo-4-methoxyphenyl)-2-(n-hydroxyimino)-n-[2-(3h-imidazol-4-yl)ethyl]propanimidic acid)

3D-SDF for NP0172238 ((2e)-3-(3,5-dibromo-4-methoxyphenyl)-2-(n-hydroxyimino)-n-[2-(3h-imidazol-4-yl)ethyl]propanimidic acid)

PDB for NP0172238 ((2e)-3-(3,5-dibromo-4-methoxyphenyl)-2-(n-hydroxyimino)-n-[2-(3h-imidazol-4-yl)ethyl]propanimidic acid)

3D PDB for NP0172238 ((2e)-3-(3,5-dibromo-4-methoxyphenyl)-2-(n-hydroxyimino)-n-[2-(3h-imidazol-4-yl)ethyl]propanimidic acid)

SMILES for NP0172238 ((2e)-3-(3,5-dibromo-4-methoxyphenyl)-2-(n-hydroxyimino)-n-[2-(3h-imidazol-4-yl)ethyl]propanimidic acid)

INCHI for NP0172238 ((2e)-3-(3,5-dibromo-4-methoxyphenyl)-2-(n-hydroxyimino)-n-[2-(3h-imidazol-4-yl)ethyl]propanimidic acid)

Structure for NP0172238 ((2e)-3-(3,5-dibromo-4-methoxyphenyl)-2-(n-hydroxyimino)-n-[2-(3h-imidazol-4-yl)ethyl]propanimidic acid)

3D Structure for NP0172238 ((2e)-3-(3,5-dibromo-4-methoxyphenyl)-2-(n-hydroxyimino)-n-[2-(3h-imidazol-4-yl)ethyl]propanimidic acid)