NP-MRD: Showing NP-Card for (11s)-6-chloro-11-methyl-10-(3-methylbut-2-en-1-yl)-1,3,10-triazatricyclo[6.4.1.0⁴,¹³]trideca-2,4,6,8(13)-tetraene-2-thiol (NP0266799)

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Record Information

Version

2.0

Created at

2022-09-08 11:22:12 UTC

Updated at

2022-09-08 11:22:12 UTC

NP-MRD ID

NP0266799

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(11s)-6-chloro-11-methyl-10-(3-methylbut-2-en-1-yl)-1,3,10-triazatricyclo[6.4.1.0⁴,¹³]trideca-2,4,6,8(13)-tetraene-2-thiol

Description

4-CHLORO-8-METHYL-7-(3-METHYL-BUT-2-ENYL)-6,7,8,9-TETRAHYDRO-2H-2,7,9A-TRIAZA-BENZO[CD]AZULENE-1-THIONE belongs to the class of organic compounds known as 1,4-benzodiazepines. These are organic compounds containing a benzene ring fused to a 1,4-azepine. (11s)-6-chloro-11-methyl-10-(3-methylbut-2-en-1-yl)-1,3,10-triazatricyclo[6.4.1.0⁴,¹³]trideca-2,4,6,8(13)-tetraene-2-thiol is found in Calophyllum inophyllum. 4-CHLORO-8-METHYL-7-(3-METHYL-BUT-2-ENYL)-6,7,8,9-TETRAHYDRO-2H-2,7,9A-TRIAZA-BENZO[CD]AZULENE-1-THIONE is a very strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 41 43  0  0  0  0  0  0  0  0999 V2000
   -2.0963    1.4349    0.4100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0741    0.4115   -0.0333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5058    0.9419   -0.1395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8568   -0.8255   -0.3309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6430   -1.6456   -0.3503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3850   -1.0461   -0.1078 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0484   -0.2885   -1.2119 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9807    0.8201   -0.8929 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7163    2.0204   -1.4576 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5464    3.0847   -1.1772 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2181    4.6404   -1.8994 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.6425    2.9497   -0.3305 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9204    1.7315    0.2488 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8569    1.2454    1.0776 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6418   -0.0604    1.3146 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4775   -1.0993    2.2379 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5504   -0.3982    0.6207 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0769    0.6845   -0.0486 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9402   -1.7062    0.5358 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4819   -1.7721    0.7044 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1361   -3.2752    0.7688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6293    2.1087    1.1656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2229    1.0545    0.9333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9158    2.0871   -0.4561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5232    2.0123   -0.3174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0385    0.7521    0.8317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9585    0.3724   -0.9728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7912   -1.3951   -0.6399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7821   -2.5464    0.3211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6466   -2.1484   -1.3796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8286    0.1078   -1.7624 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6461   -0.9610   -1.9073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1433    2.1004   -2.1113 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2901    3.7724   -0.1084 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6493    1.8100    1.4852 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1972   -2.1888   -0.4548 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4047   -2.3756    1.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2789   -1.4293    1.7715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1811   -3.6523   -0.2250 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0680   -3.8314    0.9980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5468   -3.4972    1.5942 H   0  0  0  0  0  0  0  0  0  0  0  0
 20 21  1  0
 20 19  1  0
 19 17  1  0
 17 15  1  0
 15 16  2  0
 15 14  1  0
 14 13  1  0
 13 18  2  0
 18  8  1  0
  8  7  1  0
  7  6  1  0
  6  5  1  0
  5  4  1  0
  4  2  2  3
  2  1  1  0
  2  3  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
  6 20  1  0
 18 17  1  0
 12 13  1  0
 20 38  1  1
 21 39  1  0
 21 40  1  0
 21 41  1  0
 19 36  1  0
 19 37  1  0
 14 35  1  0
  7 31  1  0
  7 32  1  0
  5 29  1  0
  5 30  1  0
  4 28  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  3 25  1  0
  3 26  1  0
  3 27  1  0
  9 33  1  0
 12 34  1  0
M  END

TB9
  Mrv0541 02241214122D          

 22 24  0  0  0  0            999 V2000
   -1.4676   -2.3508    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6653   -1.5498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6448   -2.4102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2092   -3.1109    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3339   -1.6460    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9647   -1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4751   -1.4844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8531   -0.7511    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5156    0.0016    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2834    0.2070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9422   -0.2896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7191    0.0993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1473    0.0527    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.4198   -0.3363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3929   -1.1608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6778   -0.7736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0473    0.6324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7670    1.4083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2987    2.0390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0183    2.8149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1108    1.8939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1502   -1.2539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  6  2  0  0  0  0
  2 15  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 16  1  1  0  0  0
  8 22  1  6  0  0  0
  9 10  1  0  0  0  0
  9 17  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 14  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0266799

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@]1(C)CN2C(=S)NC3=C2C(CN1CC=C(C)C)=CC(Cl)=C3

> <INCHI_IDENTIFIER>
InChI=1S/C16H20ClN3S/c1-10(2)4-5-19-9-12-6-13(17)7-14-15(12)20(8-11(19)3)16(21)18-14/h4,6-7,11H,5,8-9H2,1-3H3,(H,18,21)/t11-/m0/s1

> <INCHI_KEY>
RCSLUNOLLUVOOG-NSHDSACASA-N

> <FORMULA>
C16H20ClN3S

> <MOLECULAR_WEIGHT>
321.868

> <EXACT_MASS>
321.106646052

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
35.61199550182269

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(11S)-6-chloro-11-methyl-10-(3-methylbut-2-en-1-yl)-1,3,10-triazatricyclo[6.4.1.0⁴,¹³]trideca-4(13),5,7-triene-2-thione

> <ALOGPS_LOGP>
3.22

> <JCHEM_LOGP>
4.063070255702881

> <ALOGPS_LOGS>
-4.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.106357303768634

> <JCHEM_PKA_STRONGEST_BASIC>
6.555200335496041

> <JCHEM_POLAR_SURFACE_AREA>
18.509999999999998

> <JCHEM_REFRACTIVITY>
96.0171

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.13e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(11S)-6-chloro-11-methyl-10-(3-methylbut-2-en-1-yl)-1,3,10-triazatricyclo[6.4.1.0⁴,¹³]trideca-4(13),5,7-triene-2-thione

> <JCHEM_VEBER_RULE>
1

$$$$

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: TB9                                               
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  N   UNK     0      -2.740  -4.388   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0      -3.109  -2.893   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.204  -4.499   0.000  0.00  0.00           C+0
HETATM    4  S   UNK     0      -0.391  -5.807   0.000  0.00  0.00           S+0
HETATM    5  N   UNK     0      -0.623  -3.073   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0      -1.801  -2.080   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.887  -2.771   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.592  -1.402   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       0.962   0.003   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      -0.529   0.386   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.759  -0.541   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.209   0.185   0.000  0.00  0.00           C+0
HETATM   13 Cl   UNK     0      -5.875   0.098   0.000  0.00  0.00          Cl+0
HETATM   14  C   UNK     0      -4.517  -0.628   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.467  -2.167   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.132  -1.444   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.955   1.180   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.432   2.629   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.424   3.806   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.901   5.254   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.940   3.535   0.000  0.00  0.00           C+0
HETATM   22  H   UNK     0       2.147  -2.341   0.000  0.00  0.00           H+0
CONECT    1    2    3                                                       
CONECT    2    1    6   15                                                  
CONECT    3    1    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    7                                                  
CONECT    6    2    5   11                                                  
CONECT    7    5    8                                                       
CONECT    8    7    9   16   22                                             
CONECT    9    8   10   17                                                  
CONECT   10    9   11                                                       
CONECT   11    6   10   12                                                  
CONECT   12   11   14                                                       
CONECT   13   14                                                            
CONECT   14   12   13   15                                                  
CONECT   15    2   14                                                       
CONECT   16    8                                                            
CONECT   17    9   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22    8                                                            
MASTER        0    0    0    0    0    0    0    0   22    0   48    0
END

View in JSmol

Synonyms

Value	Source
9-CMBIB	MeSH
9-chloro-4,5,6,7-tetrahydro-5-Methyl-6-(3-methyl-2-butenyl)imidazo(4,5,1-JK)(1,4)benzodiazepine-2-(1H)-thione	MeSH
4,5,6,7-tetrahydro-9-chloro-5-Methyl-6-(3-methyl-2-butenyl)imidazo(4,5,1-JK)(1,4)benzodiazepin-2-(1H)-thione	MeSH
R 82913, (R)-Isomer	MeSH

Chemical Formula

C₁₆H₂₀ClN₃S

Average Mass

321.8680 Da

Monoisotopic Mass

321.10665 Da

IUPAC Name

(11S)-6-chloro-11-methyl-10-(3-methylbut-2-en-1-yl)-1,3,10-triazatricyclo[6.4.1.0⁴,¹³]trideca-4(13),5,7-triene-2-thione

Traditional Name

(11S)-6-chloro-11-methyl-10-(3-methylbut-2-en-1-yl)-1,3,10-triazatricyclo[6.4.1.0⁴,¹³]trideca-4(13),5,7-triene-2-thione

CAS Registry Number

Not Available

SMILES

[H][C@]1(C)CN2C(=S)NC3=C2C(CN1CC=C(C)C)=CC(Cl)=C3

InChI Identifier

InChI=1S/C16H20ClN3S/c1-10(2)4-5-19-9-12-6-13(17)7-14-15(12)20(8-11(19)3)16(21)18-14/h4,6-7,11H,5,8-9H2,1-3H3,(H,18,21)/t11-/m0/s1

InChI Key

RCSLUNOLLUVOOG-NSHDSACASA-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
Calophyllum inophyllum	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 1,4-benzodiazepines. These are organic compounds containing a benzene ring fused to a 1,4-azepine.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzodiazepines

Sub Class

1,4-benzodiazepines

Direct Parent

1,4-benzodiazepines

Alternative Parents

Substituents

1,4-benzodiazepine
Benzimidazole
Para-diazepine
Aralkylamine
Aryl chloride
Aryl halide
Benzenoid
Imidazole-2-thione
N-substituted imidazole
Heteroaromatic compound
Azole
Imidazole
Tertiary aliphatic amine
Thiourea
Tertiary amine
Azacycle
Organosulfur compound
Organic nitrogen compound
Hydrocarbon derivative
Amine
Organopnictogen compound
Organohalogen compound
Organochloride
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
logP	3.22	ALOGPS
logP	4.06	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	8.11	ChemAxon
pKa (Strongest Basic)	6.56	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	18.51 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	96.02 m³·mol⁻¹	ChemAxon
Polarizability	35.61 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

DB08598

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

64995

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (11s)-6-chloro-11-methyl-10-(3-methylbut-2-en-1-yl)-1,3,10-triazatricyclo[6.4.1.0⁴,¹³]trideca-2,4,6,8(13)-tetraene-2-thiol (NP0266799)

MOL for NP0266799 ((11s)-6-chloro-11-methyl-10-(3-methylbut-2-en-1-yl)-1,3,10-triazatricyclo[6.4.1.0⁴,¹³]trideca-2,4,6,8(13)-tetraene-2-thiol)

3D MOL for NP0266799 ((11s)-6-chloro-11-methyl-10-(3-methylbut-2-en-1-yl)-1,3,10-triazatricyclo[6.4.1.0⁴,¹³]trideca-2,4,6,8(13)-tetraene-2-thiol)

3D SDF for NP0266799 ((11s)-6-chloro-11-methyl-10-(3-methylbut-2-en-1-yl)-1,3,10-triazatricyclo[6.4.1.0⁴,¹³]trideca-2,4,6,8(13)-tetraene-2-thiol)

3D-SDF for NP0266799 ((11s)-6-chloro-11-methyl-10-(3-methylbut-2-en-1-yl)-1,3,10-triazatricyclo[6.4.1.0⁴,¹³]trideca-2,4,6,8(13)-tetraene-2-thiol)

PDB for NP0266799 ((11s)-6-chloro-11-methyl-10-(3-methylbut-2-en-1-yl)-1,3,10-triazatricyclo[6.4.1.0⁴,¹³]trideca-2,4,6,8(13)-tetraene-2-thiol)

3D PDB for NP0266799 ((11s)-6-chloro-11-methyl-10-(3-methylbut-2-en-1-yl)-1,3,10-triazatricyclo[6.4.1.0⁴,¹³]trideca-2,4,6,8(13)-tetraene-2-thiol)

SMILES for NP0266799 ((11s)-6-chloro-11-methyl-10-(3-methylbut-2-en-1-yl)-1,3,10-triazatricyclo[6.4.1.0⁴,¹³]trideca-2,4,6,8(13)-tetraene-2-thiol)

INCHI for NP0266799 ((11s)-6-chloro-11-methyl-10-(3-methylbut-2-en-1-yl)-1,3,10-triazatricyclo[6.4.1.0⁴,¹³]trideca-2,4,6,8(13)-tetraene-2-thiol)

Structure for NP0266799 ((11s)-6-chloro-11-methyl-10-(3-methylbut-2-en-1-yl)-1,3,10-triazatricyclo[6.4.1.0⁴,¹³]trideca-2,4,6,8(13)-tetraene-2-thiol)

3D Structure for NP0266799 ((11s)-6-chloro-11-methyl-10-(3-methylbut-2-en-1-yl)-1,3,10-triazatricyclo[6.4.1.0⁴,¹³]trideca-2,4,6,8(13)-tetraene-2-thiol)