NP-MRD: Showing NP-Card for n-[9-(hex-2-en-1-yl)-10-methyl-5,7-diazatricyclo[6.3.1.0⁴,¹²]dodeca-4(12),5,7-trien-6-yl]ethanimidic acid (NP0287894)

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Record Information

Version

2.0

Created at

2022-09-09 17:22:29 UTC

Updated at

2022-09-09 17:22:29 UTC

NP-MRD ID

NP0287894

Secondary Accession Numbers

None

Natural Product Identification

Common Name

n-[9-(hex-2-en-1-yl)-10-methyl-5,7-diazatricyclo[6.3.1.0⁴,¹²]dodeca-4(12),5,7-trien-6-yl]ethanimidic acid

Description

N-[9-(hex-2-en-1-yl)-10-methyl-5,7-diazatricyclo[6.3.1.0⁴,¹²]Dodeca-4(12),5,7-trien-6-yl]ethanimidic acid belongs to the class of organic compounds known as quinazolines. Quinazolines are compounds containing a quinazoline moiety, which is made up of two fused six-member aromatic rings, a benzene ring and a pyrimidine ring. n-[9-(hex-2-en-1-yl)-10-methyl-5,7-diazatricyclo[6.3.1.0⁴,¹²]dodeca-4(12),5,7-trien-6-yl]ethanimidic acid is found in Mycale mirabilis. Based on a literature review very few articles have been published on N-[9-(hex-2-en-1-yl)-10-methyl-5,7-diazatricyclo[6.3.1.0⁴,¹²]Dodeca-4(12),5,7-trien-6-yl]ethanimidic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 50 52  0  0  0  0  0  0  0  0999 V2000
    5.8669   -0.4315   -0.4733 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5323   -0.0917   -1.1048 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9860    1.1157   -0.3294 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6830    1.5320   -0.8642 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5255    1.5880   -0.2406 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3512    1.2266    1.1483 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4116    0.1233    1.4434 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9773    0.2795    1.0340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5889    1.3801    0.5754 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8890    1.3333    0.2326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5686    2.4778   -0.2561 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9637    2.6146   -1.4611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6681    3.8587   -1.8666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7273    1.5961   -2.3715 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6101    0.1844    0.3399 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0495   -0.9510    0.7939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7388   -0.8744    1.1322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2423   -2.1795    1.6278 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1917   -3.1350    0.9409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5181   -2.3603    1.0323 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1919   -2.3697    1.3132 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8946   -1.1551    0.7407 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4747   -1.1008   -0.7285 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4193   -1.1909   -1.0382 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4503    0.4866   -0.2750 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6435   -0.8686    0.5363 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8653   -0.9556   -1.0359 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7301    0.2631   -2.1206 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0808    0.9961    0.7385 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7164    1.9391   -0.6044 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7453    1.8270   -1.9469 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.9268   -0.7992 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9412    2.1336    1.7059 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3351    1.0649    1.6302 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4131   -0.1459    2.5290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4479    4.0722   -1.0894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9199    4.6738   -1.8549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1056    3.7704   -2.8784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1924    0.6938   -2.2939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4513   -2.3050    2.7227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9233   -3.3561   -0.0954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2516   -4.0887    1.4958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8876   -2.4623    2.0695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2331   -2.6928    0.2684 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3412   -3.1885    0.5502 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7614   -2.6659    2.2205 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9697   -1.2213    0.8830 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4072   -1.0125   -1.3198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2450   -0.2826   -0.8768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0005   -2.0720   -1.0559 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7 22  1  0
 22 23  1  0
 22 21  1  0
 21 18  1  0
 18 19  1  0
 19 20  1  0
 20 16  1  0
 16 17  1  0
 17  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 10 15  1  0
  8  7  1  0
 17 18  1  0
 15 16  2  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  0
  2 28  1  0
  3 29  1  0
  3 30  1  0
  4 31  1  0
  5 32  1  0
  6 33  1  0
  6 34  1  0
  7 35  1  1
 22 47  1  6
 23 48  1  0
 23 49  1  0
 23 50  1  0
 21 45  1  0
 21 46  1  0
 18 40  1  1
 19 41  1  0
 19 42  1  0
 20 43  1  0
 20 44  1  0
 13 36  1  0
 13 37  1  0
 13 38  1  0
 14 39  1  0
M  END


  Mrv1652309092219222D          

 23 25  0  0  0  0            999 V2000
   -4.4828   -1.2653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7292   -0.9297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0617   -1.4147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3081   -1.0791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6406   -1.5640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8869   -1.2285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8007   -0.4080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0470   -0.0724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8791   -0.4080    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5466    0.0769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3002   -0.2586    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3865   -1.0791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1401   -1.4147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7190   -1.5640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4603    0.8974    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7066    1.2330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0392    0.7481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6282    1.2330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3733    2.0176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4517    2.0176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3819    0.8974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4681    0.0769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2218   -0.2586    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
  4  3  1  4  0  0  0
  4  5  2  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
 11 10  1  4  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 10 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
  8 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 16 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
  7 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0287894

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCC=CCC1C(C)CC2CCC3=C2C1=NC(N=C(C)O)=N3

> <INCHI_IDENTIFIER>
InChI=1S/C19H27N3O/c1-4-5-6-7-8-15-12(2)11-14-9-10-16-17(14)18(15)22-19(21-16)20-13(3)23/h6-7,12,14-15H,4-5,8-11H2,1-3H3,(H,20,21,22,23)

> <INCHI_KEY>
GKTIHKWFKVQWMT-UHFFFAOYSA-N

> <FORMULA>
C19H27N3O

> <MOLECULAR_WEIGHT>
313.445

> <EXACT_MASS>
313.215412501

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
37.09348342459701

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[9-(hex-2-en-1-yl)-10-methyl-5,7-diazatricyclo[6.3.1.0^{4,12}]dodeca-4(12),5,7-trien-6-yl]ethanimidic acid

> <JCHEM_LOGP>
4.921416271000001

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.296748989497474

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2124900443131121

> <JCHEM_POLAR_SURFACE_AREA>
58.370000000000005

> <JCHEM_REFRACTIVITY>
95.95329999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
N-[9-(hex-2-en-1-yl)-10-methyl-5,7-diazatricyclo[6.3.1.0^{4,12}]dodeca-4(12),5,7-trien-6-yl]ethanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  C   UNK     0      -8.368  -2.362   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.961  -1.735   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.715  -2.641   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.308  -2.014   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.062  -2.920   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.656  -2.293   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.495  -0.762   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.088  -0.135   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       1.641  -0.762   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       2.887   0.144   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       4.294  -0.483   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0       4.455  -2.014   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.862  -2.641   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       3.209  -2.920   0.000  0.00  0.00           O+0
HETATM   15  N   UNK     0       2.726   1.675   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0       1.319   2.302   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.073   1.396   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.173   2.302   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.697   3.766   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.843   3.766   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.580   1.675   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.741   0.144   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -4.147  -0.483   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   22                                                  
CONECT    8    7    9   17                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   15                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12                                                            
CONECT   15   10   16                                                       
CONECT   16   15   17   20                                                  
CONECT   17   16    8   18                                                  
CONECT   18   17   19   21                                                  
CONECT   19   18   20                                                       
CONECT   20   19   16                                                       
CONECT   21   18   22                                                       
CONECT   22   21    7   23                                                  
CONECT   23   22                                                            
MASTER        0    0    0    0    0    0    0    0   23    0   50    0
END

View in JSmol

Synonyms

Value	Source
N-[9-(Hex-2-en-1-yl)-10-methyl-5,7-diazatricyclo[6.3.1.0,]dodeca-4(12),5,7-trien-6-yl]ethanimidate	Generator

Chemical Formula

C₁₉H₂₇N₃O

Average Mass

313.4450 Da

Monoisotopic Mass

313.21541 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CCCC=CCC1C(C)CC2CCC3=C2C1=NC(N=C(C)O)=N3

InChI Identifier

InChI=1S/C19H27N3O/c1-4-5-6-7-8-15-12(2)11-14-9-10-16-17(14)18(15)22-19(21-16)20-13(3)23/h6-7,12,14-15H,4-5,8-11H2,1-3H3,(H,20,21,22,23)

InChI Key

GKTIHKWFKVQWMT-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
Arenochalina mirabilis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as quinazolines. Quinazolines are compounds containing a quinazoline moiety, which is made up of two fused six-member aromatic rings, a benzene ring and a pyrimidine ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Diazanaphthalenes

Sub Class

Benzodiazines

Direct Parent

Quinazolines

Alternative Parents

Substituents

Quinazoline
Pyrimidine
Heteroaromatic compound
Azacycle
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboximidic acid derivative
Carboximidic acid
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic 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

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

85232539

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for n-[9-(hex-2-en-1-yl)-10-methyl-5,7-diazatricyclo[6.3.1.0⁴,¹²]dodeca-4(12),5,7-trien-6-yl]ethanimidic acid (NP0287894)

MOL for NP0287894 (n-[9-(hex-2-en-1-yl)-10-methyl-5,7-diazatricyclo[6.3.1.0⁴,¹²]dodeca-4(12),5,7-trien-6-yl]ethanimidic acid)

3D MOL for NP0287894 (n-[9-(hex-2-en-1-yl)-10-methyl-5,7-diazatricyclo[6.3.1.0⁴,¹²]dodeca-4(12),5,7-trien-6-yl]ethanimidic acid)

3D SDF for NP0287894 (n-[9-(hex-2-en-1-yl)-10-methyl-5,7-diazatricyclo[6.3.1.0⁴,¹²]dodeca-4(12),5,7-trien-6-yl]ethanimidic acid)

3D-SDF for NP0287894 (n-[9-(hex-2-en-1-yl)-10-methyl-5,7-diazatricyclo[6.3.1.0⁴,¹²]dodeca-4(12),5,7-trien-6-yl]ethanimidic acid)

PDB for NP0287894 (n-[9-(hex-2-en-1-yl)-10-methyl-5,7-diazatricyclo[6.3.1.0⁴,¹²]dodeca-4(12),5,7-trien-6-yl]ethanimidic acid)

3D PDB for NP0287894 (n-[9-(hex-2-en-1-yl)-10-methyl-5,7-diazatricyclo[6.3.1.0⁴,¹²]dodeca-4(12),5,7-trien-6-yl]ethanimidic acid)

SMILES for NP0287894 (n-[9-(hex-2-en-1-yl)-10-methyl-5,7-diazatricyclo[6.3.1.0⁴,¹²]dodeca-4(12),5,7-trien-6-yl]ethanimidic acid)

INCHI for NP0287894 (n-[9-(hex-2-en-1-yl)-10-methyl-5,7-diazatricyclo[6.3.1.0⁴,¹²]dodeca-4(12),5,7-trien-6-yl]ethanimidic acid)

Structure for NP0287894 (n-[9-(hex-2-en-1-yl)-10-methyl-5,7-diazatricyclo[6.3.1.0⁴,¹²]dodeca-4(12),5,7-trien-6-yl]ethanimidic acid)

3D Structure for NP0287894 (n-[9-(hex-2-en-1-yl)-10-methyl-5,7-diazatricyclo[6.3.1.0⁴,¹²]dodeca-4(12),5,7-trien-6-yl]ethanimidic acid)