NP-MRD: Showing NP-Card for (1s,2r,3s,4s)-1-ethenyl-3-(1h-indol-3-yl)-2-isocyano-1-methyl-4-(prop-1-en-2-yl)cyclohexane (NP0146253)

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Record Information

Version

2.0

Created at

2022-09-02 01:36:49 UTC

Updated at

2022-09-02 01:36:49 UTC

NP-MRD ID

NP0146253

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,2r,3s,4s)-1-ethenyl-3-(1h-indol-3-yl)-2-isocyano-1-methyl-4-(prop-1-en-2-yl)cyclohexane

Description

(1s,2r,3s,4s)-1-ethenyl-3-(1h-indol-3-yl)-2-isocyano-1-methyl-4-(prop-1-en-2-yl)cyclohexane was first documented in 2007 (PMID: 17686499). Based on a literature review a small amount of articles have been published on 12-epi-Hapalindole C (PMID: 28225144) (PMID: 25285689) (PMID: 28684995) (PMID: 25218740).

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 47 49  0  0  0  0  0  0  0  0999 V2000
    0.5927    1.7301   -2.8005 C   0  0  0  0  0  3  0  0  0  0  0  0
   -0.0144    1.4547   -1.8131 N   0  0  0  0  0  4  0  0  0  0  0  0
   -0.7170    1.2009   -0.6291 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1136    0.1508    0.2566 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2246   -0.1248   -0.3385 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3687   -0.6876   -1.6110 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6690   -0.9235   -1.8106 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3737   -0.5328   -0.7069 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7193   -0.4994   -0.4292 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1712    0.0388    0.7779 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2485    0.5246    1.6711 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8783    0.5029    1.4252 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4837   -0.0362    0.2161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9172   -1.1259    0.2202 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8522   -1.9613    1.4266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9303   -2.1476    2.1487 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3913   -2.7221    1.8245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2991   -1.0304   -0.2944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9704    0.2747   -0.0714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1516    1.3061   -0.8217 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5566    1.1794   -2.3073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7308    2.6337   -0.3709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3358    3.2579    0.7035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4413    2.1731   -0.0287 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0288    0.4519    1.2823 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5912   -0.9431   -2.3415 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0969   -1.3391   -2.6554 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4135   -0.9009   -1.1471 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2472    0.0408    0.9291 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6095    0.9634    2.6123 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1536    0.8768    2.1213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3927   -1.7848   -0.5887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8613   -2.8507    3.0065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8439   -1.6516    1.9804 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3819   -3.6433    1.1629 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2992   -3.1240    2.8512 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2892   -2.1367    1.7698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9029   -1.8775    0.0925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3012   -1.1996   -1.3977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0398    0.6104    0.9560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9715    0.2407   -0.5267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3215    0.3952   -2.4627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9758    2.1221   -2.7058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7107    0.9280   -2.9549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5319    3.1255   -0.9535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5661    2.8568    1.3443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7823    4.2035    0.9882 H   0  0  0  0  0  0  0  0  0  0  0  0
 17 15  1  0
 15 16  2  3
 15 14  1  0
 14 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  1
 22 23  2  3
 20  3  1  0
  3  2  1  0
  2  1  3  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
  4 14  1  0
 13  5  1  0
 13  8  1  0
 17 35  1  0
 17 36  1  0
 17 37  1  0
 16 33  1  0
 16 34  1  0
 14 32  1  6
 18 38  1  0
 18 39  1  0
 19 40  1  0
 19 41  1  0
 21 42  1  0
 21 43  1  0
 21 44  1  0
 22 45  1  0
 23 46  1  0
 23 47  1  0
  3 24  1  1
  4 25  1  1
  6 26  1  0
  7 27  1  0
  9 28  1  0
 10 29  1  0
 11 30  1  0
 12 31  1  0
M  CHG  2   1  -1   2   1
M  END


  Mrv1652309022203362D          

 23 25  0  0  1  0            999 V2000
    3.0498   -2.4200    0.0000 C   0  5  0  0  0  0  0  0  0  0  0  0
    2.2428   -2.5916    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.4358   -2.7631    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8838   -2.1500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1387   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -0.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0768   -2.3215    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4752   -1.7084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2822   -1.8800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2203   -0.9238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1781   -3.1062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3739   -3.7192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1809   -3.5477    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9561   -3.8299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3805   -4.3482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7870   -4.9213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  1  0  0  0
  5  6  2  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
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  5 13  1  0  0  0  0
  8 13  1  0  0  0  0
  4 14  1  0  0  0  0
 14 15  1  6  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 14 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
  3 20  1  0  0  0  0
 20 21  1  1  0  0  0
 20 22  1  6  0  0  0
 22 23  2  0  0  0  0
M  CHG  2   1  -1   2   1
M  END
> <DATABASE_ID>
NP0146253

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=C)[C@H]1CC[C@@](C)(C=C)[C@H]([N+]#[C-])[C@@H]1C1=CNC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C21H24N2/c1-6-21(4)12-11-15(14(2)3)19(20(21)22-5)17-13-23-18-10-8-7-9-16(17)18/h6-10,13,15,19-20,23H,1-2,11-12H2,3-4H3/t15-,19+,20-,21-/m1/s1

> <INCHI_KEY>
KGWATBYKCMCFLC-CGRMTHRGSA-N

> <FORMULA>
C21H24N2

> <MOLECULAR_WEIGHT>
304.437

> <EXACT_MASS>
304.193948781

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
35.43670451459519

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2R,3S,4S)-1-ethenyl-3-(1H-indol-3-yl)-2-isocyano-1-methyl-4-(prop-1-en-2-yl)cyclohexane

> <ALOGPS_LOGP>
5.63

> <JCHEM_LOGP>
2.9929157221240534

> <ALOGPS_LOGS>
-5.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
16.574990651508422

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.874532002861173

> <JCHEM_POLAR_SURFACE_AREA>
20.15

> <JCHEM_REFRACTIVITY>
105.1694

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.82e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,3S,4S)-1-ethenyl-3-(1H-indol-3-yl)-2-isocyano-1-methyl-4-(prop-1-en-2-yl)cyclohexane

> <JCHEM_VEBER_RULE>
1

$$$$

HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  C   UNK     0       5.693  -4.517   0.000  0.00  0.00           C-1
HETATM    2  N   UNK     0       4.187  -4.838   0.000  0.00  0.00           N+1
HETATM    3  C   UNK     0       2.680  -5.158   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.650  -4.013   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.126  -2.549   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.220  -1.303   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       2.126  -0.057   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       3.590  -0.533   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.924   0.237   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.258  -0.533   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.258  -2.073   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.924  -2.843   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.590  -2.073   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.143  -4.334   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.887  -3.189   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.393  -3.509   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.411  -1.724   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.333  -5.798   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.698  -6.943   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.204  -6.622   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.651  -7.149   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.577  -8.117   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.469  -9.186   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   20                                                  
CONECT    4    3    5   14                                                  
CONECT    5    4    6   13                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12    5    8                                                  
CONECT   14    4   15   18                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18   14   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19    3   21   22                                             
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22                                                            
MASTER        0    0    0    0    0    0    0    0   23    0   50    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₁H₂₄N₂

Average Mass

304.4370 Da

Monoisotopic Mass

304.19395 Da

IUPAC Name

(1S,2R,3S,4S)-1-ethenyl-3-(1H-indol-3-yl)-2-isocyano-1-methyl-4-(prop-1-en-2-yl)cyclohexane

Traditional Name

(1S,2R,3S,4S)-1-ethenyl-3-(1H-indol-3-yl)-2-isocyano-1-methyl-4-(prop-1-en-2-yl)cyclohexane

CAS Registry Number

Not Available

SMILES

CC(=C)[C@H]1CC[C@@](C)(C=C)[C@H]([N+]#[C-])[C@@H]1C1=CNC2=CC=CC=C12

InChI Identifier

InChI=1S/C21H24N2/c1-6-21(4)12-11-15(14(2)3)19(20(21)22-5)17-13-23-18-10-8-7-9-16(17)18/h6-10,13,15,19-20,23H,1-2,11-12H2,3-4H3/t15-,19+,20-,21-/m1/s1

InChI Key

KGWATBYKCMCFLC-CGRMTHRGSA-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

Classification

Not classified

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	5.63	ALOGPS
logP	2.99	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Acidic)	15.87	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	20.15 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	105.17 m³·mol⁻¹	ChemAxon
Polarizability	35.44 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	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

C00034420

Chemspider ID

10290566

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21676627

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Becher PG, Keller S, Jung G, Sussmuth RD, Juttner F: Insecticidal activity of 12-epi-hapalindole J isonitrile. Phytochemistry. 2007 Oct;68(19):2493-7. doi: 10.1016/j.phytochem.2007.06.024. Epub 2007 Aug 7. [PubMed:17686499 ]
Zhu Q, Liu X: Molecular and genetic basis for early stage structural diversifications in hapalindole-type alkaloid biogenesis. Chem Commun (Camb). 2017 Mar 2;53(19):2826-2829. doi: 10.1039/c7cc00782e. [PubMed:28225144 ]
Cagide E, Becher PG, Louzao MC, Espina B, Vieytes MR, Juttner F, Botana LM: Hapalindoles from the cyanobacterium fischerella: potential sodium channel modulators. Chem Res Toxicol. 2014 Oct 20;27(10):1696-706. doi: 10.1021/tx500188a. Epub 2014 Oct 6. [PubMed:25285689 ]
Zhu Q, Liu X: Characterization of non-heme iron aliphatic halogenase WelO5* fromHapalosiphon welwitschiiIC-52-3: Identification of a minimal protein sequence motif that confers enzymatic chlorination specificity in the biosynthesis of welwitindolelinones. Beilstein J Org Chem. 2017 Jun 16;13:1168-1173. doi: 10.3762/bjoc.13.115. eCollection 2017. [PubMed:28684995 ]
Hillwig ML, Liu X: A new family of iron-dependent halogenases acts on freestanding substrates. Nat Chem Biol. 2014 Nov;10(11):921-3. doi: 10.1038/nchembio.1625. Epub 2014 Sep 14. [PubMed:25218740 ]
LOTUS database [Link]

Showing NP-Card for (1s,2r,3s,4s)-1-ethenyl-3-(1h-indol-3-yl)-2-isocyano-1-methyl-4-(prop-1-en-2-yl)cyclohexane (NP0146253)

MOL for NP0146253 ((1s,2r,3s,4s)-1-ethenyl-3-(1h-indol-3-yl)-2-isocyano-1-methyl-4-(prop-1-en-2-yl)cyclohexane)

3D MOL for NP0146253 ((1s,2r,3s,4s)-1-ethenyl-3-(1h-indol-3-yl)-2-isocyano-1-methyl-4-(prop-1-en-2-yl)cyclohexane)

3D SDF for NP0146253 ((1s,2r,3s,4s)-1-ethenyl-3-(1h-indol-3-yl)-2-isocyano-1-methyl-4-(prop-1-en-2-yl)cyclohexane)

3D-SDF for NP0146253 ((1s,2r,3s,4s)-1-ethenyl-3-(1h-indol-3-yl)-2-isocyano-1-methyl-4-(prop-1-en-2-yl)cyclohexane)

PDB for NP0146253 ((1s,2r,3s,4s)-1-ethenyl-3-(1h-indol-3-yl)-2-isocyano-1-methyl-4-(prop-1-en-2-yl)cyclohexane)

3D PDB for NP0146253 ((1s,2r,3s,4s)-1-ethenyl-3-(1h-indol-3-yl)-2-isocyano-1-methyl-4-(prop-1-en-2-yl)cyclohexane)

SMILES for NP0146253 ((1s,2r,3s,4s)-1-ethenyl-3-(1h-indol-3-yl)-2-isocyano-1-methyl-4-(prop-1-en-2-yl)cyclohexane)

INCHI for NP0146253 ((1s,2r,3s,4s)-1-ethenyl-3-(1h-indol-3-yl)-2-isocyano-1-methyl-4-(prop-1-en-2-yl)cyclohexane)

Structure for NP0146253 ((1s,2r,3s,4s)-1-ethenyl-3-(1h-indol-3-yl)-2-isocyano-1-methyl-4-(prop-1-en-2-yl)cyclohexane)

3D Structure for NP0146253 ((1s,2r,3s,4s)-1-ethenyl-3-(1h-indol-3-yl)-2-isocyano-1-methyl-4-(prop-1-en-2-yl)cyclohexane)