NP-MRD: Showing NP-Card for (2s,5s,8s,14s,17s,23s,26s,29r)-23-benzyl-4,7,16,25,28-pentahydroxy-2,14-diisopropyl-5,26-bis[(1r)-1-[(2-methylbut-3-en-2-yl)oxy]ethyl]-31-thia-3,6,12,15,21,24,27,32-octaazatetracyclo[27.2.1.0⁸,¹².0¹⁷,²¹]dotriaconta-1(32),3,6,15,24,27-hexaene-13,22-dione (NP0287815)

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Record Information

Version

2.0

Created at

2022-09-09 17:13:38 UTC

Updated at

2022-09-09 17:13:38 UTC

NP-MRD ID

NP0287815

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2s,5s,8s,14s,17s,23s,26s,29r)-23-benzyl-4,7,16,25,28-pentahydroxy-2,14-diisopropyl-5,26-bis[(1r)-1-[(2-methylbut-3-en-2-yl)oxy]ethyl]-31-thia-3,6,12,15,21,24,27,32-octaazatetracyclo[27.2.1.0⁸,¹².0¹⁷,²¹]dotriaconta-1(32),3,6,15,24,27-hexaene-13,22-dione

Description

Patellin 6 belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. Based on a literature review very few articles have been published on Patellin 6.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309092219132D          

 68 72  0  0  1  0            999 V2000
    7.1807   -2.1704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2331    0.6870    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    6.8338    1.4089    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2593    2.1157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
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  7  8  1  1  0  0  0
  9  7  1  1  0  0  0
  9 10  1  0  0  0  0
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M  END

     RDKit          3D

142146  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652309092219132D          

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M  END
> <DATABASE_ID>
NP0287815

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)[C@@H]1N=C(O)[C@@H](N=C(O)[C@@H]2CCCN2C(=O)[C@@H](N=C(O)[C@@H]2CCCN2C(=O)[C@H](CC2=CC=CC=C2)N=C(O)[C@@H](N=C(O)[C@@H]2CSC1=N2)[C@@H](C)OC(C)(C)C=C)C(C)C)[C@@H](C)OC(C)(C)C=C

> <INCHI_IDENTIFIER>
InChI=1S/C50H74N8O9S/c1-13-49(9,10)66-30(7)39-44(62)51-33(26-32-20-16-15-17-21-32)47(64)57-24-18-22-35(57)42(60)54-38(29(5)6)48(65)58-25-19-23-36(58)43(61)56-40(31(8)67-50(11,12)14-2)45(63)53-37(28(3)4)46-52-34(27-68-46)41(59)55-39/h13-17,20-21,28-31,33-40H,1-2,18-19,22-27H2,3-12H3,(H,51,62)(H,53,63)(H,54,60)(H,55,59)(H,56,61)/t30-,31-,33+,34+,35+,36+,37+,38+,39+,40+/m1/s1

> <INCHI_KEY>
YDNNIZIPQWRRKH-OUJDMZAPSA-N

> <FORMULA>
C50H74N8O9S

> <MOLECULAR_WEIGHT>
963.25

> <EXACT_MASS>
962.529947169

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
142

> <JCHEM_AVERAGE_POLARIZABILITY>
102.08149754577023

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,5S,8S,14S,17S,23S,26S,29R)-23-benzyl-4,7,16,25,28-pentahydroxy-5,26-bis[(1R)-1-[(2-methylbut-3-en-2-yl)oxy]ethyl]-2,14-bis(propan-2-yl)-31-thia-3,6,12,15,21,24,27,32-octaazatetracyclo[27.2.1.0^{8,12}.0^{17,21}]dotriaconta-1(32),3,6,15,24,27-hexaene-13,22-dione

> <JCHEM_LOGP>
7.102010670186094

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
3.497987968068941

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0296662260085054

> <JCHEM_PKA_STRONGEST_BASIC>
1.8599696733585769

> <JCHEM_POLAR_SURFACE_AREA>
234.38999999999996

> <JCHEM_REFRACTIVITY>
261.6282

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S,5S,8S,14S,17S,23S,26S,29R)-23-benzyl-4,7,16,25,28-pentahydroxy-2,14-diisopropyl-5,26-bis[(1R)-1-[(2-methylbut-3-en-2-yl)oxy]ethyl]-31-thia-3,6,12,15,21,24,27,32-octaazatetracyclo[27.2.1.0^{8,12}.0^{17,21}]dotriaconta-1(32),3,6,15,24,27-hexaene-13,22-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  C   UNK     0      13.404  -4.051   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      14.198  -2.732   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.453  -1.385   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      14.801  -0.639   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.105  -2.130   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      12.708  -0.037   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      13.502   1.282   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      15.042   1.254   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.756   2.630   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0      13.551   3.949   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      15.031   3.524   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      15.402   2.029   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      16.139   4.592   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      17.676   4.484   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      18.254   5.911   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      17.087   7.555   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0      15.768   6.087   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0      17.116   6.832   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      18.616   6.485   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      17.144   8.372   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      18.492   9.117   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      18.520  10.657   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      19.811   8.323   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0      15.825   9.166   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0      16.250  10.646   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      17.745  11.018   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      15.182  11.755   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      15.290  13.291   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      13.863  13.869   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      12.219  12.703   0.000  0.00  0.00           C+0
HETATM   31  N   UNK     0      13.687  11.384   0.000  0.00  0.00           N+0
HETATM   32  C   UNK     0      12.942  12.731   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      13.289  14.232   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      11.402  12.760   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      10.656  14.107   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      11.451  15.427   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      10.705  16.774   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      11.500  18.093   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      13.039  18.065   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      13.785  16.718   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      12.991  15.398   0.000  0.00  0.00           C+0
HETATM   42  N   UNK     0      10.608  11.440   0.000  0.00  0.00           N+0
HETATM   43  C   UNK     0       9.128  11.866   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       8.756  13.361   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       8.019  10.797   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       6.539  11.223   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       5.430  10.154   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       6.168  12.718   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0       4.688  13.143   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       5.113  14.623   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       3.208  13.569   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       4.262  11.663   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       2.767  11.292   0.000  0.00  0.00           C+0
HETATM   54  N   UNK     0       8.390   9.303   0.000  0.00  0.00           N+0
HETATM   55  C   UNK     0       7.043   8.557   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0       5.723   9.352   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0       7.014   7.018   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       5.825   6.039   0.000  0.00  0.00           C+0
HETATM   59  S   UNK     0       6.388   4.606   0.000  0.00  0.00           S+0
HETATM   60  C   UNK     0       7.908   4.743   0.000  0.00  0.00           C+0
HETATM   61  N   UNK     0       8.334   6.223   0.000  0.00  0.00           N+0
HETATM   62  C   UNK     0       8.977   3.635   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0       8.551   2.155   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0       9.620   1.046   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0       7.056   1.783   0.000  0.00  0.00           C+0
HETATM   66  N   UNK     0      10.471   4.006   0.000  0.00  0.00           N+0
HETATM   67  C   UNK     0      11.217   2.658   0.000  0.00  0.00           C+0
HETATM   68  O   UNK     0      10.422   1.339   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5    6                                             
CONECT    4    3                                                            
CONECT    5    3                                                            
CONECT    6    3    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   67                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   17                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   13   18                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   24                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   20   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   31                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   27   32                                                  
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   42                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   41                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   36                                                       
CONECT   42   34   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46   54                                                  
CONECT   46   45   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49                                                       
CONECT   49   48   50   51   52                                             
CONECT   50   49                                                            
CONECT   51   49                                                            
CONECT   52   49   53                                                       
CONECT   53   52                                                            
CONECT   54   45   55                                                       
CONECT   55   54   56   57                                                  
CONECT   56   55                                                            
CONECT   57   55   58   61                                                  
CONECT   58   57   59                                                       
CONECT   59   58   60                                                       
CONECT   60   59   61   62                                                  
CONECT   61   60   57                                                       
CONECT   62   60   63   66                                                  
CONECT   63   62   64   65                                                  
CONECT   64   63                                                            
CONECT   65   63                                                            
CONECT   66   62   67                                                       
CONECT   67   66    9   68                                                  
CONECT   68   67                                                            
MASTER        0    0    0    0    0    0    0    0   68    0  144    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₅₀H₇₄N₈O₉S

Average Mass

963.2500 Da

Monoisotopic Mass

962.52995 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC(C)[C@@H]1N=C(O)[C@@H](N=C(O)[C@@H]2CCCN2C(=O)[C@@H](N=C(O)[C@@H]2CCCN2C(=O)[C@H](CC2=CC=CC=C2)N=C(O)[C@@H](N=C(O)[C@@H]2CSC1=N2)[C@@H](C)OC(C)(C)C=C)C(C)C)[C@@H](C)OC(C)(C)C=C

InChI Identifier

InChI=1S/C50H74N8O9S/c1-13-49(9,10)66-30(7)39-44(62)51-33(26-32-20-16-15-17-21-32)47(64)57-24-18-22-35(57)42(60)54-38(29(5)6)48(65)58-25-19-23-36(58)43(61)56-40(31(8)67-50(11,12)14-2)45(63)53-37(28(3)4)46-52-34(27-68-46)41(59)55-39/h13-17,20-21,28-31,33-40H,1-2,18-19,22-27H2,3-12H3,(H,51,62)(H,53,63)(H,54,60)(H,55,59)(H,56,61)/t30-,31-,33+,34+,35+,36+,37+,38+,39+,40+/m1/s1

InChI Key

YDNNIZIPQWRRKH-OUJDMZAPSA-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 oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Oligopeptides

Alternative Parents

Substituents

Alpha-oligopeptide
Cyclic alpha peptide
Macrolactam
Alpha-amino acid or derivatives
Monocyclic benzene moiety
Imidothiolactone
Benzenoid
Pyrrolidine
Tertiary carboxylic acid amide
Meta-thiazoline
Carboxamide group
Lactam
Secondary carboxylic acid amide
Dialkyl ether
Ether
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Hydrocarbon derivative
Organic nitrogen compound
Organic oxygen compound
Organonitrogen compound
Organooxygen compound
Carbonyl group
Organopnictogen compound
Organic oxide
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

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

8526390

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10350938

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2s,5s,8s,14s,17s,23s,26s,29r)-23-benzyl-4,7,16,25,28-pentahydroxy-2,14-diisopropyl-5,26-bis[(1r)-1-[(2-methylbut-3-en-2-yl)oxy]ethyl]-31-thia-3,6,12,15,21,24,27,32-octaazatetracyclo[27.2.1.0⁸,¹².0¹⁷,²¹]dotriaconta-1(32),3,6,15,24,27-hexaene-13,22-dione (NP0287815)

MOL for NP0287815 ((2s,5s,8s,14s,17s,23s,26s,29r)-23-benzyl-4,7,16,25,28-pentahydroxy-2,14-diisopropyl-5,26-bis[(1r)-1-[(2-methylbut-3-en-2-yl)oxy]ethyl]-31-thia-3,6,12,15,21,24,27,32-octaazatetracyclo[27.2.1.0⁸,¹².0¹⁷,²¹]dotriaconta-1(32),3,6,15,24,27-hexaene-13,22-dione)

3D MOL for NP0287815 ((2s,5s,8s,14s,17s,23s,26s,29r)-23-benzyl-4,7,16,25,28-pentahydroxy-2,14-diisopropyl-5,26-bis[(1r)-1-[(2-methylbut-3-en-2-yl)oxy]ethyl]-31-thia-3,6,12,15,21,24,27,32-octaazatetracyclo[27.2.1.0⁸,¹².0¹⁷,²¹]dotriaconta-1(32),3,6,15,24,27-hexaene-13,22-dione)

3D SDF for NP0287815 ((2s,5s,8s,14s,17s,23s,26s,29r)-23-benzyl-4,7,16,25,28-pentahydroxy-2,14-diisopropyl-5,26-bis[(1r)-1-[(2-methylbut-3-en-2-yl)oxy]ethyl]-31-thia-3,6,12,15,21,24,27,32-octaazatetracyclo[27.2.1.0⁸,¹².0¹⁷,²¹]dotriaconta-1(32),3,6,15,24,27-hexaene-13,22-dione)

3D-SDF for NP0287815 ((2s,5s,8s,14s,17s,23s,26s,29r)-23-benzyl-4,7,16,25,28-pentahydroxy-2,14-diisopropyl-5,26-bis[(1r)-1-[(2-methylbut-3-en-2-yl)oxy]ethyl]-31-thia-3,6,12,15,21,24,27,32-octaazatetracyclo[27.2.1.0⁸,¹².0¹⁷,²¹]dotriaconta-1(32),3,6,15,24,27-hexaene-13,22-dione)

PDB for NP0287815 ((2s,5s,8s,14s,17s,23s,26s,29r)-23-benzyl-4,7,16,25,28-pentahydroxy-2,14-diisopropyl-5,26-bis[(1r)-1-[(2-methylbut-3-en-2-yl)oxy]ethyl]-31-thia-3,6,12,15,21,24,27,32-octaazatetracyclo[27.2.1.0⁸,¹².0¹⁷,²¹]dotriaconta-1(32),3,6,15,24,27-hexaene-13,22-dione)

3D PDB for NP0287815 ((2s,5s,8s,14s,17s,23s,26s,29r)-23-benzyl-4,7,16,25,28-pentahydroxy-2,14-diisopropyl-5,26-bis[(1r)-1-[(2-methylbut-3-en-2-yl)oxy]ethyl]-31-thia-3,6,12,15,21,24,27,32-octaazatetracyclo[27.2.1.0⁸,¹².0¹⁷,²¹]dotriaconta-1(32),3,6,15,24,27-hexaene-13,22-dione)

SMILES for NP0287815 ((2s,5s,8s,14s,17s,23s,26s,29r)-23-benzyl-4,7,16,25,28-pentahydroxy-2,14-diisopropyl-5,26-bis[(1r)-1-[(2-methylbut-3-en-2-yl)oxy]ethyl]-31-thia-3,6,12,15,21,24,27,32-octaazatetracyclo[27.2.1.0⁸,¹².0¹⁷,²¹]dotriaconta-1(32),3,6,15,24,27-hexaene-13,22-dione)

INCHI for NP0287815 ((2s,5s,8s,14s,17s,23s,26s,29r)-23-benzyl-4,7,16,25,28-pentahydroxy-2,14-diisopropyl-5,26-bis[(1r)-1-[(2-methylbut-3-en-2-yl)oxy]ethyl]-31-thia-3,6,12,15,21,24,27,32-octaazatetracyclo[27.2.1.0⁸,¹².0¹⁷,²¹]dotriaconta-1(32),3,6,15,24,27-hexaene-13,22-dione)

Structure for NP0287815 ((2s,5s,8s,14s,17s,23s,26s,29r)-23-benzyl-4,7,16,25,28-pentahydroxy-2,14-diisopropyl-5,26-bis[(1r)-1-[(2-methylbut-3-en-2-yl)oxy]ethyl]-31-thia-3,6,12,15,21,24,27,32-octaazatetracyclo[27.2.1.0⁸,¹².0¹⁷,²¹]dotriaconta-1(32),3,6,15,24,27-hexaene-13,22-dione)

3D Structure for NP0287815 ((2s,5s,8s,14s,17s,23s,26s,29r)-23-benzyl-4,7,16,25,28-pentahydroxy-2,14-diisopropyl-5,26-bis[(1r)-1-[(2-methylbut-3-en-2-yl)oxy]ethyl]-31-thia-3,6,12,15,21,24,27,32-octaazatetracyclo[27.2.1.0⁸,¹².0¹⁷,²¹]dotriaconta-1(32),3,6,15,24,27-hexaene-13,22-dione)