NP-MRD: Showing NP-Card for 2-({2-[bis(3-methylbut-2-en-1-yl)amino]-1-hydroxy-3-phenylpropylidene}amino)-3-methyl-n-[2-methyl-1-(1,3-thiazol-2-yl)propyl]butanimidic acid (NP0292965)

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Record Information

Version

2.0

Created at

2022-09-10 00:44:36 UTC

Updated at

2022-09-10 00:44:37 UTC

NP-MRD ID

NP0292965

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-({2-[bis(3-methylbut-2-en-1-yl)amino]-1-hydroxy-3-phenylpropylidene}amino)-3-methyl-n-[2-methyl-1-(1,3-thiazol-2-yl)propyl]butanimidic acid

Description

2-({2-[Bis(3-methylbut-2-en-1-yl)amino]-1-hydroxy-3-phenylpropylidene}amino)-3-methyl-N-[2-methyl-1-(1,3-thiazol-2-yl)propyl]butanimidic acid belongs to the class of organic compounds known as amphetamines and derivatives. These are organic compounds containing or derived from 1-phenylpropan-2-amine. 2-({2-[bis(3-methylbut-2-en-1-yl)amino]-1-hydroxy-3-phenylpropylidene}amino)-3-methyl-n-[2-methyl-1-(1,3-thiazol-2-yl)propyl]butanimidic acid is found in Diplosoma virens. Based on a literature review very few articles have been published on 2-({2-[bis(3-methylbut-2-en-1-yl)amino]-1-hydroxy-3-phenylpropylidene}amino)-3-methyl-N-[2-methyl-1-(1,3-thiazol-2-yl)propyl]butanimidic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309102202442D          

 38 39  0  0  0  0            999 V2000
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1434   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4289   -0.8250    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
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    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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 33 35  1  0  0  0  0
 23 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652309102202442D          

 38 39  0  0  0  0            999 V2000
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    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 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4760    4.1974    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309    4.9820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559    4.9820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8109    4.1974    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   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
    1.4289    1.6500    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
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    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
  2  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  6 12  1  0  0  0  0
 12 13  1  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
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 19  1  0  0  0  0
 12 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 22 23  1  4  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 26 27  1  4  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 28 32  1  0  0  0  0
 27 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 23 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0292965

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)C(N=C(O)C(CC1=CC=CC=C1)N(CC=C(C)C)CC=C(C)C)C(O)=NC(C(C)C)C1=NC=CS1

> <INCHI_IDENTIFIER>
InChI=1S/C31H46N4O2S/c1-21(2)14-17-35(18-15-22(3)4)26(20-25-12-10-9-11-13-25)29(36)33-27(23(5)6)30(37)34-28(24(7)8)31-32-16-19-38-31/h9-16,19,23-24,26-28H,17-18,20H2,1-8H3,(H,33,36)(H,34,37)

> <INCHI_KEY>
VXPIPADKEDUIDI-UHFFFAOYSA-N

> <FORMULA>
C31H46N4O2S

> <MOLECULAR_WEIGHT>
538.8

> <EXACT_MASS>
538.334147911

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
84

> <JCHEM_AVERAGE_POLARIZABILITY>
61.29224543351654

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-({2-[bis(3-methylbut-2-en-1-yl)amino]-1-hydroxy-3-phenylpropylidene}amino)-3-methyl-N-[2-methyl-1-(1,3-thiazol-2-yl)propyl]butanimidic acid

> <JCHEM_LOGP>
4.69934432239102

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
3.194826003434584

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.190102391140354

> <JCHEM_PKA_STRONGEST_BASIC>
8.038019766822408

> <JCHEM_POLAR_SURFACE_AREA>
81.31

> <JCHEM_REFRACTIVITY>
160.1148000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
2-({2-[bis(3-methylbut-2-en-1-yl)amino]-1-hydroxy-3-phenylpropylidene}amino)-3-methyl-N-[2-methyl-1-(1,3-thiazol-2-yl)propyl]butanimidic 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  -4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334  -3.850   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.001  -3.850   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       4.001  -2.310   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       2.667  -1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334   0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000  -0.000   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       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.668  -3.850   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.002  -6.160   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.335  -6.160   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       4.001   0.770   0.000  0.00  0.00           O+0
HETATM   22  N   UNK     0       6.668   0.770   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.335   3.080   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
HETATM   26  N   UNK     0       5.335   4.620   0.000  0.00  0.00           N+0
HETATM   27  C   UNK     0       4.001   5.390   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM   29  N   UNK     0       2.755   7.835   0.000  0.00  0.00           N+0
HETATM   30  C   UNK     0       3.231   9.300   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.771   9.300   0.000  0.00  0.00           C+0
HETATM   32  S   UNK     0       5.247   7.835   0.000  0.00  0.00           S+0
HETATM   33  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.334   5.390   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.667   3.080   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       8.002   3.080   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   12                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    6   13   20                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   19                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   14                                                       
CONECT   20   12   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24   36                                                  
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28   33                                                  
CONECT   28   27   29   32                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   28                                                       
CONECT   33   27   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33                                                            
CONECT   36   23   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36                                                            
MASTER        0    0    0    0    0    0    0    0   38    0   78    0
END

View in JSmol

Synonyms

Value	Source
2-({2-[bis(3-methylbut-2-en-1-yl)amino]-1-hydroxy-3-phenylpropylidene}amino)-3-methyl-N-[2-methyl-1-(1,3-thiazol-2-yl)propyl]butanimidate	Generator

Chemical Formula

C₃₁H₄₆N₄O₂S

Average Mass

538.8000 Da

Monoisotopic Mass

538.33415 Da

IUPAC Name

2-({2-[bis(3-methylbut-2-en-1-yl)amino]-1-hydroxy-3-phenylpropylidene}amino)-3-methyl-N-[2-methyl-1-(1,3-thiazol-2-yl)propyl]butanimidic acid

Traditional Name

2-({2-[bis(3-methylbut-2-en-1-yl)amino]-1-hydroxy-3-phenylpropylidene}amino)-3-methyl-N-[2-methyl-1-(1,3-thiazol-2-yl)propyl]butanimidic acid

CAS Registry Number

Not Available

SMILES

CC(C)C(N=C(O)C(CC1=CC=CC=C1)N(CC=C(C)C)CC=C(C)C)C(O)=NC(C(C)C)C1=NC=CS1

InChI Identifier

InChI=1S/C31H46N4O2S/c1-21(2)14-17-35(18-15-22(3)4)26(20-25-12-10-9-11-13-25)29(36)33-27(23(5)6)30(37)34-28(24(7)8)31-32-16-19-38-31/h9-16,19,23-24,26-28H,17-18,20H2,1-8H3,(H,33,36)(H,34,37)

InChI Key

VXPIPADKEDUIDI-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

Species Name	Source	Reference
Diplosoma virens	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as amphetamines and derivatives. These are organic compounds containing or derived from 1-phenylpropan-2-amine.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Phenethylamines

Direct Parent

Amphetamines and derivatives

Alternative Parents

Substituents

Amphetamine or derivatives
Aralkylamine
Azole
Heteroaromatic compound
Thiazole
Tertiary amine
Tertiary aliphatic amine
Carboximidic acid
Carboximidic acid derivative
Azacycle
Organoheterocyclic compound
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxygen compound
Amine
Organic nitrogen 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	4.7	ChemAxon
pKa (Strongest Acidic)	2.19	ChemAxon
pKa (Strongest Basic)	8.04	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	81.31 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	160.11 m³·mol⁻¹	ChemAxon
Polarizability	61.29 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	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

73836037

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-({2-[bis(3-methylbut-2-en-1-yl)amino]-1-hydroxy-3-phenylpropylidene}amino)-3-methyl-n-[2-methyl-1-(1,3-thiazol-2-yl)propyl]butanimidic acid (NP0292965)

MOL for NP0292965 (2-({2-[bis(3-methylbut-2-en-1-yl)amino]-1-hydroxy-3-phenylpropylidene}amino)-3-methyl-n-[2-methyl-1-(1,3-thiazol-2-yl)propyl]butanimidic acid)

3D MOL for NP0292965 (2-({2-[bis(3-methylbut-2-en-1-yl)amino]-1-hydroxy-3-phenylpropylidene}amino)-3-methyl-n-[2-methyl-1-(1,3-thiazol-2-yl)propyl]butanimidic acid)

3D SDF for NP0292965 (2-({2-[bis(3-methylbut-2-en-1-yl)amino]-1-hydroxy-3-phenylpropylidene}amino)-3-methyl-n-[2-methyl-1-(1,3-thiazol-2-yl)propyl]butanimidic acid)

3D-SDF for NP0292965 (2-({2-[bis(3-methylbut-2-en-1-yl)amino]-1-hydroxy-3-phenylpropylidene}amino)-3-methyl-n-[2-methyl-1-(1,3-thiazol-2-yl)propyl]butanimidic acid)

PDB for NP0292965 (2-({2-[bis(3-methylbut-2-en-1-yl)amino]-1-hydroxy-3-phenylpropylidene}amino)-3-methyl-n-[2-methyl-1-(1,3-thiazol-2-yl)propyl]butanimidic acid)

3D PDB for NP0292965 (2-({2-[bis(3-methylbut-2-en-1-yl)amino]-1-hydroxy-3-phenylpropylidene}amino)-3-methyl-n-[2-methyl-1-(1,3-thiazol-2-yl)propyl]butanimidic acid)

SMILES for NP0292965 (2-({2-[bis(3-methylbut-2-en-1-yl)amino]-1-hydroxy-3-phenylpropylidene}amino)-3-methyl-n-[2-methyl-1-(1,3-thiazol-2-yl)propyl]butanimidic acid)

INCHI for NP0292965 (2-({2-[bis(3-methylbut-2-en-1-yl)amino]-1-hydroxy-3-phenylpropylidene}amino)-3-methyl-n-[2-methyl-1-(1,3-thiazol-2-yl)propyl]butanimidic acid)

Structure for NP0292965 (2-({2-[bis(3-methylbut-2-en-1-yl)amino]-1-hydroxy-3-phenylpropylidene}amino)-3-methyl-n-[2-methyl-1-(1,3-thiazol-2-yl)propyl]butanimidic acid)

3D Structure for NP0292965 (2-({2-[bis(3-methylbut-2-en-1-yl)amino]-1-hydroxy-3-phenylpropylidene}amino)-3-methyl-n-[2-methyl-1-(1,3-thiazol-2-yl)propyl]butanimidic acid)