NP-MRD: Showing NP-Card for (4s)-1-benzyl-4-(hydroxymethyl)-5,7-dimethyl-2,3-dithia-5,7-diazabicyclo[2.2.2]octane-6,8-dione (NP0151495)

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Record Information

Version

2.0

Created at

2022-09-02 07:49:00 UTC

Updated at

2022-09-02 07:49:00 UTC

NP-MRD ID

NP0151495

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(4s)-1-benzyl-4-(hydroxymethyl)-5,7-dimethyl-2,3-dithia-5,7-diazabicyclo[2.2.2]octane-6,8-dione

Description

Hyalodendrin belongs to the class of organic compounds known as epipolythiodioxopiperazines. Epipolythiodioxopiperazines are compounds containing an epipolythiodioxopiperazine moiety, which consists of a 2,3-dithia-5,7-diazabicyclo[2.2.2]Octane-6,8-dione ring system. One distinct characteristics of Epipolythiodioxopiperazines is the presence of unique di- or polysulfide bridges. (4s)-1-benzyl-4-(hydroxymethyl)-5,7-dimethyl-2,3-dithia-5,7-diazabicyclo[2.2.2]octane-6,8-dione was first documented in 2011 (PMID: 21966496). Based on a literature review a small amount of articles have been published on Hyalodendrin (PMID: 23342379) (PMID: 32260204) (PMID: 31892246) (PMID: 31184903).

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 37 39  0  0  0  0  0  0  0  0999 V2000
    3.6335   -0.9654   -1.0673 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5389   -0.1590   -0.5950 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2876   -0.1303   -1.2882 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1699   -0.3846   -2.5096 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0022    0.2199   -0.5618 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1434   -0.2084   -1.3630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4987    0.0449   -0.8579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1254    1.2893   -0.9991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4067    1.5359   -0.5716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1176    0.5145    0.0266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5144   -0.7156    0.1721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2091   -0.9649   -0.2643 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0710    2.0730   -0.4701 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1663    2.3616    0.0032 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6039    0.6708    0.5887 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8546    0.6305    1.3532 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9778    1.0153    0.6716 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4118    0.2691    1.3987 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5006    0.3884    2.6430 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2044   -0.2379    0.7588 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5707   -1.1174    1.5659 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3300   -1.5123   -1.9712 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5132   -0.3330   -1.3766 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9371   -1.7340   -0.3186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0294   -1.2642   -1.7085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0769    0.3651   -2.3458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5911    2.1106   -1.4653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8844    2.4998   -0.6840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1417    0.6920    0.3746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0835   -1.5050    0.6422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8503   -1.9721   -0.1054 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9936   -0.3563    1.8382 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7461    1.3482    2.2197 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6665    0.2966    0.7464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4721   -0.6107    1.9429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8606   -2.0550    1.0815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0284   -1.4536    2.4957 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  6
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
  5 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  1
 16 17  1  0
 15 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 15  2  1  0
 20  5  1  0
 12  7  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  6 25  1  0
  6 26  1  0
  8 27  1  0
  9 28  1  0
 10 29  1  0
 11 30  1  0
 12 31  1  0
 16 32  1  0
 16 33  1  0
 17 34  1  0
 21 35  1  0
 21 36  1  0
 21 37  1  0
M  END


  Mrv1652309022209492D          

 21 23  0  0  1  0            999 V2000
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8520    0.6875    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8520    0.1375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    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
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  6  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
 10 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
  5 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0151495

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CN1C(=O)C2(CC3=CC=CC=C3)SS[C@@]1(CO)C(=O)N2C

> <INCHI_IDENTIFIER>
InChI=1S/C14H16N2O3S2/c1-15-12(19)14(9-17)16(2)11(18)13(15,20-21-14)8-10-6-4-3-5-7-10/h3-7,17H,8-9H2,1-2H3/t13?,14-/m0/s1

> <INCHI_KEY>
SJRIMIDQFZMJPZ-KZUDCZAMSA-N

> <FORMULA>
C14H16N2O3S2

> <MOLECULAR_WEIGHT>
324.41

> <EXACT_MASS>
324.060234731

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
31.84056922467403

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4S)-1-benzyl-4-(hydroxymethyl)-5,7-dimethyl-2,3-dithia-5,7-diazabicyclo[2.2.2]octane-6,8-dione

> <ALOGPS_LOGP>
0.91

> <JCHEM_LOGP>
1.9125038203333333

> <ALOGPS_LOGS>
-2.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.09214167208572

> <JCHEM_PKA_STRONGEST_BASIC>
-3.195897232629706

> <JCHEM_POLAR_SURFACE_AREA>
60.85000000000001

> <JCHEM_REFRACTIVITY>
84.2039

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.12e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4S)-1-benzyl-4-(hydroxymethyl)-5,7-dimethyl-2,3-dithia-5,7-diazabicyclo[2.2.2]octane-6,8-dione

> <JCHEM_VEBER_RULE>
0

$$$$

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      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0      -0.000   0.000   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       0.000   4.620   0.000  0.00  0.00           O+0
HETATM    8  S   UNK     0       1.590   1.283   0.000  0.00  0.00           S+0
HETATM    9  S   UNK     0       1.590   0.257   0.000  0.00  0.00           S+0
HETATM   10  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   20  N   UNK     0       2.667   1.540   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   10                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    8   20                                             
CONECT    6    5    7                                                       
CONECT    7    6                                                            
CONECT    8    5    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9    2   11   18                                             
CONECT   11   10   12                                                       
CONECT   12   11   13   17                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   12                                                       
CONECT   18   10   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18    5   21                                                  
CONECT   21   20                                                            
MASTER        0    0    0    0    0    0    0    0   21    0   46    0
END

View in JSmol

Synonyms

Value	Source
2-Benzyl-1,4-dimethyl-5-hydroxymethyl--2,5-epi-dithia-3,6-diketopiperazine	MeSH
(-)-Isomer OF hyalodendrin	MeSH

Chemical Formula

C₁₄H₁₆N₂O₃S₂

Average Mass

324.4100 Da

Monoisotopic Mass

324.06023 Da

IUPAC Name

(4S)-1-benzyl-4-(hydroxymethyl)-5,7-dimethyl-2,3-dithia-5,7-diazabicyclo[2.2.2]octane-6,8-dione

Traditional Name

(4S)-1-benzyl-4-(hydroxymethyl)-5,7-dimethyl-2,3-dithia-5,7-diazabicyclo[2.2.2]octane-6,8-dione

CAS Registry Number

Not Available

SMILES

CN1C(=O)C2(CC3=CC=CC=C3)SS[C@@]1(CO)C(=O)N2C

InChI Identifier

InChI=1S/C14H16N2O3S2/c1-15-12(19)14(9-17)16(2)11(18)13(15,20-21-14)8-10-6-4-3-5-7-10/h3-7,17H,8-9H2,1-2H3/t13?,14-/m0/s1

InChI Key

SJRIMIDQFZMJPZ-KZUDCZAMSA-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

Description

Belongs to the class of organic compounds known as epipolythiodioxopiperazines. Epipolythiodioxopiperazines are compounds containing an epipolythiodioxopiperazine moiety, which consists of a 2,3-dithia-5,7-diazabicyclo[2.2.2]Octane-6,8-dione ring system. One distinct characteristics of Epipolythiodioxopiperazines is the presence of unique di- or polysulfide bridges.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Diazinanes

Sub Class

Piperazines

Direct Parent

Epipolythiodioxopiperazines

Alternative Parents

Substituents

Alpha-amino acid or derivatives
Epipolythiodioxopiperazine
N-alkylpiperazine
N-methylpiperazine
Monocyclic benzene moiety
Dithiazinane
Benzenoid
Tertiary carboxylic acid amide
Carboxamide group
Lactam
Organic disulfide
Carboxylic acid derivative
Azacycle
Alcohol
Organonitrogen compound
Organooxygen compound
Primary alcohol
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Carbonyl group
Organic oxygen compound
Organic nitrogen 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	0.91	ALOGPS
logP	1.91	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	14.09	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	60.85 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	84.2 m³·mol⁻¹	ChemAxon
Polarizability	31.84 Å³	ChemAxon
Number of Rings	3	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

C00025540

Chemspider ID

36715

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

40177

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Gulder TA, Hong H, Correa J, Egereva E, Wiese J, Imhoff JF, Gross H: Isolation, structure elucidation and total synthesis of lajollamide A from the marine fungus Asteromyces cruciatus. Mar Drugs. 2012 Dec;10(12):2912-35. doi: 10.3390/md10122912. [PubMed:23342379 ]
Dezaire A, Marchand CH, Vallet M, Ferrand N, Chaouch S, Mouray E, Larsen AK, Sabbah M, Lemaire SD, Prado S, Escargueil AE: Secondary Metabolites from the Culture of the Marine-derived Fungus Paradendryphiella salina PC 362H and Evaluation of the Anticancer Activity of Its Metabolite Hyalodendrin. Mar Drugs. 2020 Apr 3;18(4):191. doi: 10.3390/md18040191. [PubMed:32260204 ]
Mao Z, Wang W, Su R, Gu G, Liu ZL, Lai D, Zhou L: Hyalodendrins A and B, New Decalin-Type Tetramic Acid Larvicides from the Endophytic Fungus Hyalodendriella sp. Ponipodef12. Molecules. 2019 Dec 27;25(1):114. doi: 10.3390/molecules25010114. [PubMed:31892246 ]
Snaddon TN, Scaggs TD, Pearson CM, Fyfe JWB: A Modular Construction of Epidithiodiketopiperazines. Org Lett. 2019 Jun 21;21(12):4873-4877. doi: 10.1021/acs.orglett.9b01770. Epub 2019 Jun 11. [PubMed:31184903 ]
Coleman JJ, Ghosh S, Okoli I, Mylonakis E: Antifungal activity of microbial secondary metabolites. PLoS One. 2011;6(9):e25321. doi: 10.1371/journal.pone.0025321. Epub 2011 Sep 22. [PubMed:21966496 ]
LOTUS database [Link]

Showing NP-Card for (4s)-1-benzyl-4-(hydroxymethyl)-5,7-dimethyl-2,3-dithia-5,7-diazabicyclo[2.2.2]octane-6,8-dione (NP0151495)

MOL for NP0151495 ((4s)-1-benzyl-4-(hydroxymethyl)-5,7-dimethyl-2,3-dithia-5,7-diazabicyclo[2.2.2]octane-6,8-dione)

3D MOL for NP0151495 ((4s)-1-benzyl-4-(hydroxymethyl)-5,7-dimethyl-2,3-dithia-5,7-diazabicyclo[2.2.2]octane-6,8-dione)

3D SDF for NP0151495 ((4s)-1-benzyl-4-(hydroxymethyl)-5,7-dimethyl-2,3-dithia-5,7-diazabicyclo[2.2.2]octane-6,8-dione)

3D-SDF for NP0151495 ((4s)-1-benzyl-4-(hydroxymethyl)-5,7-dimethyl-2,3-dithia-5,7-diazabicyclo[2.2.2]octane-6,8-dione)

PDB for NP0151495 ((4s)-1-benzyl-4-(hydroxymethyl)-5,7-dimethyl-2,3-dithia-5,7-diazabicyclo[2.2.2]octane-6,8-dione)

3D PDB for NP0151495 ((4s)-1-benzyl-4-(hydroxymethyl)-5,7-dimethyl-2,3-dithia-5,7-diazabicyclo[2.2.2]octane-6,8-dione)

SMILES for NP0151495 ((4s)-1-benzyl-4-(hydroxymethyl)-5,7-dimethyl-2,3-dithia-5,7-diazabicyclo[2.2.2]octane-6,8-dione)

INCHI for NP0151495 ((4s)-1-benzyl-4-(hydroxymethyl)-5,7-dimethyl-2,3-dithia-5,7-diazabicyclo[2.2.2]octane-6,8-dione)

Structure for NP0151495 ((4s)-1-benzyl-4-(hydroxymethyl)-5,7-dimethyl-2,3-dithia-5,7-diazabicyclo[2.2.2]octane-6,8-dione)

3D Structure for NP0151495 ((4s)-1-benzyl-4-(hydroxymethyl)-5,7-dimethyl-2,3-dithia-5,7-diazabicyclo[2.2.2]octane-6,8-dione)