NP-MRD: Showing NP-Card for (1r,2s,3s,4s,5r,9s,11s,12s,14r)-7-imino-2-methyl-10,13,15-trioxa-6,8-diazapentacyclo[7.4.1.1³,¹².0⁵,¹¹.0⁵,¹⁴]pentadecane-2,4,12-triol (NP0307653)

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Record Information

Version

2.0

Created at

2022-09-11 00:55:56 UTC

Updated at

2022-09-11 00:55:56 UTC

NP-MRD ID

NP0307653

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r,2s,3s,4s,5r,9s,11s,12s,14r)-7-imino-2-methyl-10,13,15-trioxa-6,8-diazapentacyclo[7.4.1.1³,¹².0⁵,¹¹.0⁵,¹⁴]pentadecane-2,4,12-triol

Description

(1R,2S,3S,4S,5R,9S,11S,12S,14R)-7-imino-2-methyl-10,13,15-trioxa-6,8-diazapentacyclo[7.4.1.1³,¹².0⁵,¹¹.0⁵,¹⁴]Pentadecane-2,4,12-triol belongs to the class of organic compounds known as furopyrans. These are organic polycyclic compounds containing a furan ring fused to a pyran ring. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom. Pyran a six-membered heterocyclic, non-aromatic ring, made up of five carbon atoms and one oxygen atom and containing two double bonds. (1r,2s,3s,4s,5r,9s,11s,12s,14r)-7-imino-2-methyl-10,13,15-trioxa-6,8-diazapentacyclo[7.4.1.1³,¹².0⁵,¹¹.0⁵,¹⁴]pentadecane-2,4,12-triol is found in Cynops ensicauda. Based on a literature review very few articles have been published on (1R,2S,3S,4S,5R,9S,11S,12S,14R)-7-imino-2-methyl-10,13,15-trioxa-6,8-diazapentacyclo[7.4.1.1³,¹².0⁵,¹¹.0⁵,¹⁴]Pentadecane-2,4,12-triol.

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 35 39  0  0  0  0  0  0  0  0999 V2000
   -4.5602    0.0620    1.5292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2782   -0.5571    0.7463 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1207   -0.4280    0.1731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7333   -1.2749   -0.8989 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3542   -1.1062   -1.3835 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2177    0.0768   -2.0583 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6094    1.0114   -1.2198 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8762    0.9486   -1.5184 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0983    1.6321   -2.6973 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6594    1.4863   -0.5334 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5585    0.8358    0.6811 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1359    1.0577    1.1806 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0783    2.4279    1.2373 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8071    0.4773    0.1938 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1846    0.5648    0.5880 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5049   -0.9953   -0.1213 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9378   -1.1526   -0.5730 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1732   -0.4156   -1.7072 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7797   -0.6467    0.5953 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2110   -1.0401    0.4788 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1997   -1.2310    1.7453 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3924   -1.9655   -1.3056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0676   -1.9990   -1.9548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0451    1.9962   -1.3727 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1762    2.6067   -2.4479 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2793    1.2663    1.3752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0147    0.5698    2.1461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1553    2.7047    2.1870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5367    1.3621    1.1915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8001   -1.6673    0.6657 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1020   -2.2078   -0.7916 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2628   -1.9417   -0.1913 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5815   -1.4021    1.4702 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8648   -0.2615    0.0583 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5642   -0.7941    2.5320 H   0  0  0  0  0  0  0  0  0  0  0  0
 20 19  1  0
 19 21  1  1
 19 17  1  0
 17 18  1  0
 18  8  1  0
  8  9  1  6
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  1
 15  3  1  0
  3  2  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  5 16  1  0
 11 19  1  0
  7 14  1  0
 16 17  1  0
  7  8  1  0
 16 14  1  0
 20 32  1  0
 20 33  1  0
 20 34  1  0
 21 35  1  0
 17 31  1  6
  9 25  1  0
 11 26  1  1
 12 27  1  1
 13 28  1  0
 15 29  1  0
  2  1  1  0
  4 22  1  0
  5 23  1  6
  7 24  1  1
 16 30  1  1
M  END


  Mrv1652309112202552D          

 20 24  0  0  1  0            999 V2000
    5.1967   -0.1663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7844    0.5483    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5213    0.9193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0745    0.0830    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9840    0.9152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9793    1.8527    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8579    2.6688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7781    2.1096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4383    1.3458    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4692    1.3793    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5398    1.6824    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6832    1.5920    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3652    0.8150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5932    0.5239    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1136    0.4431    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8196    0.9428    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2221    0.1650    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7600   -0.5185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1187    1.8664    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6044    2.5239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  6  0  0  0
  2  4  1  0  0  0  0
  4  5  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
  9  8  1  1  0  0  0
  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 16 15  1  6  0  0  0
 10 16  1  0  0  0  0
 16 17  1  0  0  0  0
  4 17  1  0  0  0  0
 17 18  1  1  0  0  0
 16 19  1  0  0  0  0
  6 19  1  0  0  0  0
 19 20  1  6  0  0  0
 11 20  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0307653

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@]1(O)[C@@H]2O[C@]3(O)O[C@H]1[C@@H](O)[C@@]14NC(=N)N[C@@H](O[C@H]31)[C@@H]24

> <INCHI_IDENTIFIER>
InChI=1S/C11H15N3O6/c1-9(16)4-2-6-13-8(12)14-10(2)3(15)5(9)20-11(17,19-4)7(10)18-6/h2-7,15-17H,1H3,(H3,12,13,14)/t2-,3-,4-,5+,6+,7+,9+,10-,11+/m1/s1

> <INCHI_KEY>
SGZGHGONVMNZMI-PZKHIREQSA-N

> <FORMULA>
C11H15N3O6

> <MOLECULAR_WEIGHT>
285.256

> <EXACT_MASS>
285.096085215

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
25.498748131722067

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2S,3S,4S,5R,9S,11S,12S,14R)-7-imino-2-methyl-10,13,15-trioxa-6,8-diazapentacyclo[7.4.1.1^{3,12}.0^{5,11}.0^{5,14}]pentadecane-2,4,12-triol

> <JCHEM_LOGP>
-3.1174731928657406

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.792564893667635

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.184655489443061

> <JCHEM_PKA_STRONGEST_BASIC>
10.891500526458074

> <JCHEM_POLAR_SURFACE_AREA>
136.29000000000002

> <JCHEM_REFRACTIVITY>
70.20949999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S,3S,4S,5R,9S,11S,12S,14R)-7-imino-2-methyl-10,13,15-trioxa-6,8-diazapentacyclo[7.4.1.1^{3,12}.0^{5,11}.0^{5,14}]pentadecane-2,4,12-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 11-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-22         0                                  
HETATM    1  C   UNK     0       9.700  -0.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.931   1.024   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      10.306   1.716   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       7.606   0.155   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       7.437   1.708   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       7.428   3.458   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       7.201   4.982   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       8.919   3.938   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       8.285   2.512   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.476   2.575   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.741   3.141   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0       3.142   2.972   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0       2.548   1.521   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0       1.107   0.978   0.000  0.00  0.00           N+0
HETATM   15  N   UNK     0       3.945   0.827   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0       5.263   1.760   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.015   0.308   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       5.152  -0.968   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       5.822   3.484   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       4.862   4.711   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4    9                                             
CONECT    3    2                                                            
CONECT    4    2    5   17                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    8   19                                             
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8    2   10                                                  
CONECT   10    9   11   16                                                  
CONECT   11   10   12   20                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   10   17   19                                             
CONECT   17   16    4   18                                                  
CONECT   18   17                                                            
CONECT   19   16    6   20                                                  
CONECT   20   19   11                                                       
MASTER        0    0    0    0    0    0    0    0   20    0   48    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₁H₁₅N₃O₆

Average Mass

285.2560 Da

Monoisotopic Mass

285.09609 Da

IUPAC Name

(1R,2S,3S,4S,5R,9S,11S,12S,14R)-7-imino-2-methyl-10,13,15-trioxa-6,8-diazapentacyclo[7.4.1.1^{3,12}.0^{5,11}.0^{5,14}]pentadecane-2,4,12-triol

Traditional Name

(1R,2S,3S,4S,5R,9S,11S,12S,14R)-7-imino-2-methyl-10,13,15-trioxa-6,8-diazapentacyclo[7.4.1.1^{3,12}.0^{5,11}.0^{5,14}]pentadecane-2,4,12-triol

CAS Registry Number

Not Available

SMILES

C[C@]1(O)[C@@H]2O[C@]3(O)O[C@H]1[C@@H](O)[C@@]14NC(=N)N[C@@H](O[C@H]31)[C@@H]24

InChI Identifier

InChI=1S/C11H15N3O6/c1-9(16)4-2-6-13-8(12)14-10(2)3(15)5(9)20-11(17,19-4)7(10)18-6/h2-7,15-17H,1H3,(H3,12,13,14)/t2-,3-,4-,5+,6+,7+,9+,10-,11+/m1/s1

InChI Key

SGZGHGONVMNZMI-PZKHIREQSA-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
Cynops ensicauda	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as furopyrans. These are organic polycyclic compounds containing a furan ring fused to a pyran ring. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom. Pyran a six-membered heterocyclic, non-aromatic ring, made up of five carbon atoms and one oxygen atom and containing two double bonds.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Furopyrans

Sub Class

Not Available

Direct Parent

Furopyrans

Alternative Parents

Substituents

Furopyran
1,4-dioxepane
Dioxepane
Meta-dioxane
1,3-diazinane
Monosaccharide
Pyran
Oxane
Cyclic alcohol
Furan
Tetrahydrofuran
Tertiary alcohol
Guanidine
Secondary alcohol
Orthocarboxylic acid derivative
Carboximidamide
Azacycle
Oxacycle
Polyol
Organonitrogen compound
Organic oxygen compound
Imine
Organic nitrogen compound
Hydrocarbon derivative
Organopnictogen compound
Organooxygen compound
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic 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	-3.1	ChemAxon
pKa (Strongest Acidic)	10.18	ChemAxon
pKa (Strongest Basic)	10.89	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	136.29 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	70.21 m³·mol⁻¹	ChemAxon
Polarizability	25.5 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

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Phenol Explorer Compound ID

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FoodDB ID

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KNApSAcK ID

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Chemspider ID

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KEGG Compound ID

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BiGG ID

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Wikipedia Link

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METLIN ID

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PubChem Compound

163032156

PDB ID

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Good Scents ID

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References

General References

LOTUS database [Link]

Showing NP-Card for (1r,2s,3s,4s,5r,9s,11s,12s,14r)-7-imino-2-methyl-10,13,15-trioxa-6,8-diazapentacyclo[7.4.1.1³,¹².0⁵,¹¹.0⁵,¹⁴]pentadecane-2,4,12-triol (NP0307653)

MOL for NP0307653 ((1r,2s,3s,4s,5r,9s,11s,12s,14r)-7-imino-2-methyl-10,13,15-trioxa-6,8-diazapentacyclo[7.4.1.1³,¹².0⁵,¹¹.0⁵,¹⁴]pentadecane-2,4,12-triol)

3D MOL for NP0307653 ((1r,2s,3s,4s,5r,9s,11s,12s,14r)-7-imino-2-methyl-10,13,15-trioxa-6,8-diazapentacyclo[7.4.1.1³,¹².0⁵,¹¹.0⁵,¹⁴]pentadecane-2,4,12-triol)

3D SDF for NP0307653 ((1r,2s,3s,4s,5r,9s,11s,12s,14r)-7-imino-2-methyl-10,13,15-trioxa-6,8-diazapentacyclo[7.4.1.1³,¹².0⁵,¹¹.0⁵,¹⁴]pentadecane-2,4,12-triol)

3D-SDF for NP0307653 ((1r,2s,3s,4s,5r,9s,11s,12s,14r)-7-imino-2-methyl-10,13,15-trioxa-6,8-diazapentacyclo[7.4.1.1³,¹².0⁵,¹¹.0⁵,¹⁴]pentadecane-2,4,12-triol)

PDB for NP0307653 ((1r,2s,3s,4s,5r,9s,11s,12s,14r)-7-imino-2-methyl-10,13,15-trioxa-6,8-diazapentacyclo[7.4.1.1³,¹².0⁵,¹¹.0⁵,¹⁴]pentadecane-2,4,12-triol)

3D PDB for NP0307653 ((1r,2s,3s,4s,5r,9s,11s,12s,14r)-7-imino-2-methyl-10,13,15-trioxa-6,8-diazapentacyclo[7.4.1.1³,¹².0⁵,¹¹.0⁵,¹⁴]pentadecane-2,4,12-triol)

SMILES for NP0307653 ((1r,2s,3s,4s,5r,9s,11s,12s,14r)-7-imino-2-methyl-10,13,15-trioxa-6,8-diazapentacyclo[7.4.1.1³,¹².0⁵,¹¹.0⁵,¹⁴]pentadecane-2,4,12-triol)

INCHI for NP0307653 ((1r,2s,3s,4s,5r,9s,11s,12s,14r)-7-imino-2-methyl-10,13,15-trioxa-6,8-diazapentacyclo[7.4.1.1³,¹².0⁵,¹¹.0⁵,¹⁴]pentadecane-2,4,12-triol)

Structure for NP0307653 ((1r,2s,3s,4s,5r,9s,11s,12s,14r)-7-imino-2-methyl-10,13,15-trioxa-6,8-diazapentacyclo[7.4.1.1³,¹².0⁵,¹¹.0⁵,¹⁴]pentadecane-2,4,12-triol)

3D Structure for NP0307653 ((1r,2s,3s,4s,5r,9s,11s,12s,14r)-7-imino-2-methyl-10,13,15-trioxa-6,8-diazapentacyclo[7.4.1.1³,¹².0⁵,¹¹.0⁵,¹⁴]pentadecane-2,4,12-triol)