NP-MRD: Showing NP-Card for n-hydroxy(2e,4e,6r)-7-[4-(dimethylamino)phenyl]-4,6-dimethyl-7-oxohepta-2,4-dienimidic acid (NP0197361)

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Record Information

Version

2.0

Created at

2022-09-04 15:36:48 UTC

Updated at

2022-09-04 15:36:48 UTC

NP-MRD ID

NP0197361

Secondary Accession Numbers

None

Natural Product Identification

Common Name

n-hydroxy(2e,4e,6r)-7-[4-(dimethylamino)phenyl]-4,6-dimethyl-7-oxohepta-2,4-dienimidic acid

Description

Trichostatin A, also known as TSA, belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group. Thus, trichostatin a is considered to be a linear polyketide lipid molecule. TSA can be used to alter gene expression by interfering with the removal of acetyl groups from histones (histone deacetylases, HDAC) and therefore altering the ability of DNA transcription factors to access the DNA molecules inside chromatin. Trichostatin A is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. Trichostatin A (TSA) is an organic compound that serves as an antifungal antibiotic and selectively inhibits the class I and II mammalian histone deacetylase (HDAC) families of enzymes, but not class III HDACs (i.E., Sirtuins). TSA has not been tested in clinical trials as of May 27, 2013. Other mechanisms may include the activity of HDIs to induce cell differentiation, thus acting to "mature" some of the de-differentiated cells found in tumors. TSA inhibits the eukaryotic cell cycle during the beginning of the growth stage. HDIs have multiple effects on non-histone effector molecules, so the anti-cancer mechanisms are truly not understood at this time. One suggested mechanism is that TSA promotes the expression of apoptosis-related genes, leading to cancerous cells surviving at lower rates, thus slowing the progression of cancer. n-hydroxy(2e,4e,6r)-7-[4-(dimethylamino)phenyl]-4,6-dimethyl-7-oxohepta-2,4-dienimidic acid is found in Streptomyces sioyaensis. Thus, TSA has some potential as an anti-cancer drug.

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 44 44  0  0  0  0  0  0  0  0999 V2000
    2.4804    1.1776   -1.3637 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0265    0.2050   -0.4186 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4287    0.1827   -0.0457 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3613    0.9868   -0.4755 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7400    0.8289    0.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9993   -0.0709    0.8139 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7779    1.6855   -0.4430 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0413    1.5332    0.0023 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1615   -0.6753    0.0920 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7188   -0.6615   -0.2839 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3968   -1.9981   -0.9045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0884   -0.4428    0.9475 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4823   -0.3358    2.0716 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5182   -0.3565    0.8442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1368   -0.4480   -0.3760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5282   -0.3638   -0.4294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2865   -0.1923    0.7066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6907   -0.1093    0.6359 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4839    0.0729    1.8384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4236   -0.1981   -0.6110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6569   -0.1016    1.9239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2728   -0.1846    1.9842 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0082    0.6809   -2.2620 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2370    1.8512   -1.7900 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7149    1.8305   -0.8887 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7263   -0.5958    0.6739 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1010    1.7626   -1.1829 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6030    2.4545   -1.1237 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6723    1.2835   -0.7189 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5297   -1.4047    0.7891 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4979    0.1125   -1.0216 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2336   -1.9287   -2.0056 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2506   -2.6745   -0.7599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4925   -2.4905   -0.4428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6146   -0.5797   -1.3195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0574   -0.4320   -1.3793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1618   -0.6377    2.6548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3735    1.0994    2.2154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5496   -0.1258    1.6798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3102    0.7750   -1.1322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4866   -0.4669   -0.4431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0206   -0.9727   -1.2940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2454    0.0354    2.8407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7911   -0.1104    2.9609 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  1  0
  7  5  1  0
  5  6  2  0
  5  4  1  0
  4  3  2  0
  3  2  1  0
  2  1  1  0
  2  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 17 21  1  0
 21 22  2  0
 22 14  1  0
  8 29  1  0
  7 28  1  0
  4 27  1  0
  3 26  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  9 30  1  0
 10 31  1  6
 11 32  1  0
 11 33  1  0
 11 34  1  0
 15 35  1  0
 16 36  1  0
 19 37  1  0
 19 38  1  0
 19 39  1  0
 20 40  1  0
 20 41  1  0
 20 42  1  0
 21 43  1  0
 22 44  1  0
M  END

TSN
  Mrv0541 02231217352D          

 23 23  0  0  0  0            999 V2000
    4.9099    1.4513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4809    2.2763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6230   -0.1987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1954    1.0388    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9493   -1.4362    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8059   -0.1987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8059   -1.0237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5204   -1.4362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2349   -1.0237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2349   -0.1987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5204    0.2138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0914    0.2138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0914    1.0388    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6230    1.4513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3375    1.0388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0520    1.4513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7664    1.0388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4809    1.4513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8059    1.4513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3375    0.2138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9493   -2.2612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6638   -1.0237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4143    0.7468    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  2 18  2  0  0  0  0
  3 12  2  0  0  0  0
  4 18  1  0  0  0  0
  5  9  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6  7  2  0  0  0  0
  6 11  1  0  0  0  0
  6 12  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
 10 11  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 19  1  1  0  0  0
 13 23  1  1  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 20  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0197361

> <DATABASE_NAME>
NP-MRD

> <SMILES>
ONC(=O)\C=C\C(\C)=C\[C@](C)([H])C(=O)C1=CC=C(N(C)C)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H22N2O3/c1-12(5-10-16(20)18-22)11-13(2)17(21)14-6-8-15(9-7-14)19(3)4/h5-11,13,22H,1-4H3,(H,18,20)/b10-5+,12-11+/t13-/m1/s1

> <INCHI_KEY>
RTKIYFITIVXBLE-QEQCGCAPSA-N

> <FORMULA>
C17H22N2O3

> <MOLECULAR_WEIGHT>
302.3682

> <EXACT_MASS>
302.16304258

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
33.372612599688495

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E,4E,6R)-7-[4-(dimethylamino)phenyl]-N-hydroxy-4,6-dimethyl-7-oxohepta-2,4-dienamide

> <ALOGPS_LOGP>
2.36

> <JCHEM_LOGP>
2.4096309773333324

> <ALOGPS_LOGS>
-3.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.09038690351591

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.5673114677343

> <JCHEM_PKA_STRONGEST_BASIC>
3.360376109059752

> <JCHEM_POLAR_SURFACE_AREA>
69.63999999999999

> <JCHEM_REFRACTIVITY>
90.2389

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.25e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
trichostatin a

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: TSN                                               
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  O   UNK     0       9.165   2.709   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0       6.498   4.249   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0       1.163  -0.371   0.000  0.00  0.00           O+0
HETATM    4  N   UNK     0       7.831   1.939   0.000  0.00  0.00           N+0
HETATM    5  N   UNK     0      -5.505  -2.681   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0      -1.504  -0.371   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.504  -1.911   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.838  -2.681   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.172  -1.911   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.172  -0.371   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.838   0.399   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.171   0.399   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.171   1.939   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.163   2.709   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.497   1.939   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.830   2.709   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.164   1.939   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.498   2.709   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.504   2.709   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.497   0.399   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -5.505  -4.221   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -6.839  -1.911   0.000  0.00  0.00           C+0
HETATM   23  H   UNK     0       0.773   1.394   0.000  0.00  0.00           H+0
CONECT    1    4                                                            
CONECT    2   18                                                            
CONECT    3   12                                                            
CONECT    4    1   18                                                       
CONECT    5    9   21   22                                                  
CONECT    6    7   11   12                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    5    8   10                                                  
CONECT   10    9   11                                                       
CONECT   11    6   10                                                       
CONECT   12    3    6   13                                                  
CONECT   13   12   14   19   23                                             
CONECT   14   13   15                                                       
CONECT   15   14   16   20                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18    2    4   17                                                  
CONECT   19   13                                                            
CONECT   20   15                                                            
CONECT   21    5                                                            
CONECT   22    5                                                            
CONECT   23   13                                                            
MASTER        0    0    0    0    0    0    0    0   23    0   46    0
END

View in JSmol

Synonyms

Value	Source
(2E,4E,6R)-7-(4-(Dimethylamino)phenyl)-N-hydroxy-4,6-dimethyl-7-oxo-2,4-heptadienamide	ChEBI
TSA	ChEBI
Tricostatin a	MeSH
TSA antibioitc	MeSH
Trychostatin a	MeSH

Chemical Formula

C₁₇H₂₂N₂O₃

Average Mass

302.3682 Da

Monoisotopic Mass

302.16304 Da

IUPAC Name

(2E,4E,6R)-7-[4-(dimethylamino)phenyl]-N-hydroxy-4,6-dimethyl-7-oxohepta-2,4-dienamide

Traditional Name

trichostatin a

CAS Registry Number

Not Available

SMILES

ONC(=O)\C=C\C(\C)=C\[C@](C)([H])C(=O)C1=CC=C(N(C)C)C=C1

InChI Identifier

InChI=1S/C17H22N2O3/c1-12(5-10-16(20)18-22)11-13(2)17(21)14-6-8-15(9-7-14)19(3)4/h5-11,13,22H,1-4H3,(H,18,20)/b10-5+,12-11+/t13-/m1/s1

InChI Key

RTKIYFITIVXBLE-QEQCGCAPSA-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
Streptomyces sioyaensis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Alkyl-phenylketones

Alternative Parents

Substituents

Alkyl-phenylketone
Phenylpropane
Benzoyl
Tertiary aliphatic/aromatic amine
Aniline or substituted anilines
Dialkylarylamine
Aryl alkyl ketone
Monocyclic benzene moiety
Benzenoid
Tertiary amine
Amine
Hydrocarbon derivative
Organic oxide
Organonitrogen compound
Organopnictogen compound
Organic nitrogen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

hydroxamic acid (CHEBI:46024 )
trichostatin (CHEBI:46024 )
Linear polyketides (LMPK01000055 )

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	2.36	ALOGPS
logP	2.41	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	9.57	ChemAxon
pKa (Strongest Basic)	3.36	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	69.64 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	90.24 m³·mol⁻¹	ChemAxon
Polarizability	33.37 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

DB04297

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

Trichostatin A

METLIN ID

Not Available

PubChem Compound

444732

PDB ID

Not Available

ChEBI ID

46024

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for n-hydroxy(2e,4e,6r)-7-[4-(dimethylamino)phenyl]-4,6-dimethyl-7-oxohepta-2,4-dienimidic acid (NP0197361)

MOL for NP0197361 (n-hydroxy(2e,4e,6r)-7-[4-(dimethylamino)phenyl]-4,6-dimethyl-7-oxohepta-2,4-dienimidic acid)

3D MOL for NP0197361 (n-hydroxy(2e,4e,6r)-7-[4-(dimethylamino)phenyl]-4,6-dimethyl-7-oxohepta-2,4-dienimidic acid)

3D SDF for NP0197361 (n-hydroxy(2e,4e,6r)-7-[4-(dimethylamino)phenyl]-4,6-dimethyl-7-oxohepta-2,4-dienimidic acid)

3D-SDF for NP0197361 (n-hydroxy(2e,4e,6r)-7-[4-(dimethylamino)phenyl]-4,6-dimethyl-7-oxohepta-2,4-dienimidic acid)

PDB for NP0197361 (n-hydroxy(2e,4e,6r)-7-[4-(dimethylamino)phenyl]-4,6-dimethyl-7-oxohepta-2,4-dienimidic acid)

3D PDB for NP0197361 (n-hydroxy(2e,4e,6r)-7-[4-(dimethylamino)phenyl]-4,6-dimethyl-7-oxohepta-2,4-dienimidic acid)

SMILES for NP0197361 (n-hydroxy(2e,4e,6r)-7-[4-(dimethylamino)phenyl]-4,6-dimethyl-7-oxohepta-2,4-dienimidic acid)

INCHI for NP0197361 (n-hydroxy(2e,4e,6r)-7-[4-(dimethylamino)phenyl]-4,6-dimethyl-7-oxohepta-2,4-dienimidic acid)

Structure for NP0197361 (n-hydroxy(2e,4e,6r)-7-[4-(dimethylamino)phenyl]-4,6-dimethyl-7-oxohepta-2,4-dienimidic acid)

3D Structure for NP0197361 (n-hydroxy(2e,4e,6r)-7-[4-(dimethylamino)phenyl]-4,6-dimethyl-7-oxohepta-2,4-dienimidic acid)