NP-MRD: Showing NP-Card for 1-methyl-12-(methylsulfanyl)-3,13,15-triazatetracyclo[10.2.2.0²,¹⁰.0⁴,⁹]hexadeca-2(10),4,6,8,13,15-hexaene-14,16-diol (NP0207801)

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Record Information

Version

2.0

Created at

2022-09-05 04:33:51 UTC

Updated at

2022-09-05 04:33:51 UTC

NP-MRD ID

NP0207801

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1-methyl-12-(methylsulfanyl)-3,13,15-triazatetracyclo[10.2.2.0²,¹⁰.0⁴,⁹]hexadeca-2(10),4,6,8,13,15-hexaene-14,16-diol

Description

1-Methyl-12-(methylsulfanyl)-3,13,15-triazatetracyclo[10.2.2.0²,¹⁰.0⁴,⁹]Hexadeca-2(10),4,6,8,13,15-hexaene-14,16-diol belongs to the class of organic compounds known as pyrroloazepines. Pyrroloazepines are compounds containing a pyrroloazepine moiety, which is a bicyclic heterocycle which consists of a pyrrole ring fused to an azepine. Pyrrole is 5-membered ring consisting of four carbon atoms and one nitrogen atom. Azepine is a 7-membered ring consisting of six carbon and one nitrogen atom. 1-methyl-12-(methylsulfanyl)-3,13,15-triazatetracyclo[10.2.2.0²,¹⁰.0⁴,⁹]hexadeca-2(10),4,6,8,13,15-hexaene-14,16-diol is found in Lasiodiplodia pseudotheobromae. Based on a literature review very few articles have been published on 1-methyl-12-(methylsulfanyl)-3,13,15-triazatetracyclo[10.2.2.0²,¹⁰.0⁴,⁹]Hexadeca-2(10),4,6,8,13,15-hexaene-14,16-diol.

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 36 39  0  0  0  0  0  0  0  0999 V2000
    4.0712   -1.9770    0.7956 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6399   -0.7696   -0.4582 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0221   -0.0381   -0.2283 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9017   -1.0465   -0.4069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4004   -0.3795   -0.2173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7757    0.9368    0.0134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1078    1.0315    0.1167 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6326   -0.2038   -0.0416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9409   -0.6413   -0.0233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2364   -1.9851   -0.2136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1939   -2.8703   -0.4210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8826   -2.4243   -0.4384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5932   -1.0883   -0.2489 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2115    2.0532    0.1225 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3771    3.3995    0.2581 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0079    1.9897   -1.1048 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8607    1.0348   -1.2621 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6080    1.0632   -2.4319 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1249    1.6667    1.2350 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1999    2.3752    2.4071 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8674    0.6063    1.0497 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5591   -2.9663    0.6355 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1655   -2.2200    0.6495 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9756   -1.6218    1.8246 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0090   -1.7958    0.4053 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9455   -1.5596   -1.3762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6512    1.9049    0.2894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7753    0.0346    0.1377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2609   -2.3340   -0.1996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4432   -3.9231   -0.5693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1154   -3.1668   -0.6054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3125    3.9446   -0.7291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4068    3.4817    0.5840 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2546    4.0356    0.9466 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9136    0.2467   -2.9311 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7678    3.2061    2.4365 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  1
  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
  6 14  1  0
 14 15  1  1
 14 16  1  0
 16 17  2  0
 17 18  1  0
 14 19  1  0
 19 20  1  0
 19 21  2  0
 17  3  1  0
 21  3  1  0
 13  5  1  0
 13  8  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  4 25  1  0
  4 26  1  0
  7 27  1  0
  9 28  1  0
 10 29  1  0
 11 30  1  0
 12 31  1  0
 15 32  1  0
 15 33  1  0
 15 34  1  0
 18 35  1  0
 20 36  1  0
M  END


  Mrv1652309052206332D          

 21 24  0  0  0  0            999 V2000
    1.3524    2.3078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8242    1.6741    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1089    0.8997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9301    0.8203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3800    0.1288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1199   -0.6541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7841   -1.1435    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4547   -0.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2605   -0.8399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8166   -0.2305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5669    0.5558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7611    0.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2050    0.1233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3456   -0.9388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2662   -1.7600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6402   -0.5110    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5349    0.3072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2480    0.5674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1135   -0.3457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3142   -0.5502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0346    0.2672    0.0000 N   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
  3  4  1  0  0  0  0
  4  5  1  0  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
  6 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
  3 17  1  0  0  0  0
 17 18  1  0  0  0  0
 14 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
  3 21  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0207801

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CSC12CC3=C(NC4=CC=CC=C34)C(C)(N=C1O)C(O)=N2

> <INCHI_IDENTIFIER>
InChI=1S/C15H15N3O2S/c1-14-11-9(8-5-3-4-6-10(8)16-11)7-15(21-2,13(20)17-14)18-12(14)19/h3-6,16H,7H2,1-2H3,(H,17,20)(H,18,19)

> <INCHI_KEY>
ZKVRPLXLGDPJAJ-UHFFFAOYSA-N

> <FORMULA>
C15H15N3O2S

> <MOLECULAR_WEIGHT>
301.36

> <EXACT_MASS>
301.088497909

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
31.24444675573857

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-methyl-12-(methylsulfanyl)-3,13,15-triazatetracyclo[10.2.2.0^{2,10}.0^{4,9}]hexadeca-2(10),4,6,8,13,15-hexaene-14,16-diol

> <JCHEM_LOGP>
2.9354231127582318

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
3.7082809657196885

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.8326523014603415

> <JCHEM_PKA_STRONGEST_BASIC>
1.0062581018173655

> <JCHEM_POLAR_SURFACE_AREA>
80.97

> <JCHEM_REFRACTIVITY>
82.1713

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
1-methyl-12-(methylsulfanyl)-3,13,15-triazatetracyclo[10.2.2.0^{2,10}.0^{4,9}]hexadeca-2(10),4,6,8,13,15-hexaene-14,16-diol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0       2.524   4.308   0.000  0.00  0.00           C+0
HETATM    2  S   UNK     0       1.539   3.125   0.000  0.00  0.00           S+0
HETATM    3  C   UNK     0       2.070   1.680   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.603   1.531   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.443   0.240   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.957  -1.221   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       5.197  -2.134   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       6.449  -1.238   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.953  -1.568   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.991  -0.430   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.525   1.038   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.021   1.368   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.983   0.230   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.512  -1.753   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.363  -3.285   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0       1.195  -0.954   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0       0.998   0.574   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -0.463   1.059   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       2.078  -0.645   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       0.587  -1.027   0.000  0.00  0.00           O+0
HETATM   21  N   UNK     0       1.931   0.499   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   17   21                                             
CONECT    4    3    5                                                       
CONECT    5    4    6   13                                                  
CONECT    6    5    7   14                                                  
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    6   15   16   19                                             
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16    3   18                                                  
CONECT   18   17                                                            
CONECT   19   14   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19    3                                                       
MASTER        0    0    0    0    0    0    0    0   21    0   48    0
END

View in JSmol

Synonyms

Value	Source
1-Methyl-12-(methylsulphanyl)-3,13,15-triazatetracyclo[10.2.2.0,.0,]hexadeca-2(10),4,6,8,13,15-hexaene-14,16-diol	Generator

Chemical Formula

C₁₅H₁₅N₃O₂S

Average Mass

301.3600 Da

Monoisotopic Mass

301.08850 Da

IUPAC Name

1-methyl-12-(methylsulfanyl)-3,13,15-triazatetracyclo[10.2.2.0^{2,10}.0^{4,9}]hexadeca-2(10),4,6,8,13,15-hexaene-14,16-diol

Traditional Name

1-methyl-12-(methylsulfanyl)-3,13,15-triazatetracyclo[10.2.2.0^{2,10}.0^{4,9}]hexadeca-2(10),4,6,8,13,15-hexaene-14,16-diol

CAS Registry Number

Not Available

SMILES

CSC12CC3=C(NC4=CC=CC=C34)C(C)(N=C1O)C(O)=N2

InChI Identifier

InChI=1S/C15H15N3O2S/c1-14-11-9(8-5-3-4-6-10(8)16-11)7-15(21-2,13(20)17-14)18-12(14)19/h3-6,16H,7H2,1-2H3,(H,17,20)(H,18,19)

InChI Key

ZKVRPLXLGDPJAJ-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
Lasiodiplodia pseudotheobromae	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyrroloazepines. Pyrroloazepines are compounds containing a pyrroloazepine moiety, which is a bicyclic heterocycle which consists of a pyrrole ring fused to an azepine. Pyrrole is 5-membered ring consisting of four carbon atoms and one nitrogen atom. Azepine is a 7-membered ring consisting of six carbon and one nitrogen atom.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyrroloazepines

Sub Class

Not Available

Direct Parent

Pyrroloazepines

Alternative Parents

Substituents

3-alkylindole
Pyrroloazepine
Indole or derivatives
Indole
Azepine
Benzenoid
Heteroaromatic compound
Cyclic carboximidic acid
Pyrrole
Azacycle
Dialkylthioether
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Sulfenyl compound
Thioether
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Hydrocarbon derivative
Organosulfur compound
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
logP	2.94	ChemAxon
pKa (Strongest Acidic)	2.83	ChemAxon
pKa (Strongest Basic)	1.01	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	80.97 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	82.17 m³·mol⁻¹	ChemAxon
Polarizability	31.24 Å³	ChemAxon
Number of Rings	4	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

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

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PubChem Compound

135026730

PDB ID

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ChEBI ID

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Good Scents ID

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References

General References

LOTUS database [Link]

Showing NP-Card for 1-methyl-12-(methylsulfanyl)-3,13,15-triazatetracyclo[10.2.2.0²,¹⁰.0⁴,⁹]hexadeca-2(10),4,6,8,13,15-hexaene-14,16-diol (NP0207801)

MOL for NP0207801 (1-methyl-12-(methylsulfanyl)-3,13,15-triazatetracyclo[10.2.2.0²,¹⁰.0⁴,⁹]hexadeca-2(10),4,6,8,13,15-hexaene-14,16-diol)

3D MOL for NP0207801 (1-methyl-12-(methylsulfanyl)-3,13,15-triazatetracyclo[10.2.2.0²,¹⁰.0⁴,⁹]hexadeca-2(10),4,6,8,13,15-hexaene-14,16-diol)

3D SDF for NP0207801 (1-methyl-12-(methylsulfanyl)-3,13,15-triazatetracyclo[10.2.2.0²,¹⁰.0⁴,⁹]hexadeca-2(10),4,6,8,13,15-hexaene-14,16-diol)

3D-SDF for NP0207801 (1-methyl-12-(methylsulfanyl)-3,13,15-triazatetracyclo[10.2.2.0²,¹⁰.0⁴,⁹]hexadeca-2(10),4,6,8,13,15-hexaene-14,16-diol)

PDB for NP0207801 (1-methyl-12-(methylsulfanyl)-3,13,15-triazatetracyclo[10.2.2.0²,¹⁰.0⁴,⁹]hexadeca-2(10),4,6,8,13,15-hexaene-14,16-diol)

3D PDB for NP0207801 (1-methyl-12-(methylsulfanyl)-3,13,15-triazatetracyclo[10.2.2.0²,¹⁰.0⁴,⁹]hexadeca-2(10),4,6,8,13,15-hexaene-14,16-diol)

SMILES for NP0207801 (1-methyl-12-(methylsulfanyl)-3,13,15-triazatetracyclo[10.2.2.0²,¹⁰.0⁴,⁹]hexadeca-2(10),4,6,8,13,15-hexaene-14,16-diol)

INCHI for NP0207801 (1-methyl-12-(methylsulfanyl)-3,13,15-triazatetracyclo[10.2.2.0²,¹⁰.0⁴,⁹]hexadeca-2(10),4,6,8,13,15-hexaene-14,16-diol)

Structure for NP0207801 (1-methyl-12-(methylsulfanyl)-3,13,15-triazatetracyclo[10.2.2.0²,¹⁰.0⁴,⁹]hexadeca-2(10),4,6,8,13,15-hexaene-14,16-diol)

3D Structure for NP0207801 (1-methyl-12-(methylsulfanyl)-3,13,15-triazatetracyclo[10.2.2.0²,¹⁰.0⁴,⁹]hexadeca-2(10),4,6,8,13,15-hexaene-14,16-diol)