NP-MRD: Showing NP-Card for (3s,6s,12s,15s,18s,21s,24s)-15-benzyl-21-[(2s)-butan-2-yl]-5,14,17,20,23-pentahydroxy-18-(hydroxymethyl)-3-(1h-indol-2-ylmethyl)-12-isopropyl-1,4,10,13,16,19,22-heptaazatricyclo[22.3.0.0⁶,¹⁰]heptacosa-4,13,16,19,22-pentaene-2,11-dione (NP0292106)

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Record Information

Version

2.0

Created at

2022-09-09 23:28:42 UTC

Updated at

2022-09-09 23:28:42 UTC

NP-MRD ID

NP0292106

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(3s,6s,12s,15s,18s,21s,24s)-15-benzyl-21-[(2s)-butan-2-yl]-5,14,17,20,23-pentahydroxy-18-(hydroxymethyl)-3-(1h-indol-2-ylmethyl)-12-isopropyl-1,4,10,13,16,19,22-heptaazatricyclo[22.3.0.0⁶,¹⁰]heptacosa-4,13,16,19,22-pentaene-2,11-dione

Description

(3S,6S,12S,15S,18S,21S,24S)-15-benzyl-21-[(2S)-butan-2-yl]-5,14,17,20,23-pentahydroxy-18-(hydroxymethyl)-3-[(1H-indol-2-yl)methyl]-12-(propan-2-yl)-1,4,10,13,16,19,22-heptaazatricyclo[22.3.0.0⁶,¹⁰]Heptacosa-4,13,16,19,22-pentaene-2,11-dione 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. (3s,6s,12s,15s,18s,21s,24s)-15-benzyl-21-[(2s)-butan-2-yl]-5,14,17,20,23-pentahydroxy-18-(hydroxymethyl)-3-(1h-indol-2-ylmethyl)-12-isopropyl-1,4,10,13,16,19,22-heptaazatricyclo[22.3.0.0⁶,¹⁰]heptacosa-4,13,16,19,22-pentaene-2,11-dione is found in Prosuberites laughlini. Based on a literature review very few articles have been published on (3S,6S,12S,15S,18S,21S,24S)-15-benzyl-21-[(2S)-butan-2-yl]-5,14,17,20,23-pentahydroxy-18-(hydroxymethyl)-3-[(1H-indol-2-yl)methyl]-12-(propan-2-yl)-1,4,10,13,16,19,22-heptaazatricyclo[22.3.0.0⁶,¹⁰]Heptacosa-4,13,16,19,22-pentaene-2,11-dione.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309102201282D          

 60 65  0  0  1  0            999 V2000
    9.0217   -5.9774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  9 10  1  0  0  0  0
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M  END

     RDKit          3D

118123  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652309102201282D          

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M  END
> <DATABASE_ID>
NP0292106

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC[C@H](C)[C@@H]1N=C(O)[C@@H]2CCCN2C(=O)[C@H](CC2=CC3=CC=CC=C3N2)N=C(O)[C@@H]2CCCN2C(=O)[C@@H](N=C(O)[C@H](CC2=CC=CC=C2)N=C(O)[C@H](CO)N=C1O)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C44H58N8O8/c1-5-26(4)37-42(58)48-33(24-53)39(55)46-31(21-27-13-7-6-8-14-27)38(54)49-36(25(2)3)44(60)52-20-12-17-34(52)40(56)47-32(23-29-22-28-15-9-10-16-30(28)45-29)43(59)51-19-11-18-35(51)41(57)50-37/h6-10,13-16,22,25-26,31-37,45,53H,5,11-12,17-21,23-24H2,1-4H3,(H,46,55)(H,47,56)(H,48,58)(H,49,54)(H,50,57)/t26-,31-,32-,33-,34-,35-,36-,37-/m0/s1

> <INCHI_KEY>
MEICWPWYSOWFJY-MYFVKIJRSA-N

> <FORMULA>
C44H58N8O8

> <MOLECULAR_WEIGHT>
826.996

> <EXACT_MASS>
826.43776086

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
118

> <JCHEM_AVERAGE_POLARIZABILITY>
87.82945489543977

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,6S,12S,15S,18S,21S,24S)-15-benzyl-21-[(2S)-butan-2-yl]-5,14,17,20,23-pentahydroxy-18-(hydroxymethyl)-3-[(1H-indol-2-yl)methyl]-12-(propan-2-yl)-1,4,10,13,16,19,22-heptaazatricyclo[22.3.0.0^{6,10}]heptacosa-4,13,16,19,22-pentaene-2,11-dione

> <JCHEM_LOGP>
5.163082336

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
3.69597237753383

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.15435678903888

> <JCHEM_PKA_STRONGEST_BASIC>
1.6681684473813194

> <JCHEM_POLAR_SURFACE_AREA>
239.58999999999995

> <JCHEM_REFRACTIVITY>
223.51680000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(3S,6S,12S,15S,18S,21S,24S)-15-benzyl-21-[(2S)-butan-2-yl]-5,14,17,20,23-pentahydroxy-18-(hydroxymethyl)-3-(1H-indol-2-ylmethyl)-12-isopropyl-1,4,10,13,16,19,22-heptaazatricyclo[22.3.0.0^{6,10}]heptacosa-4,13,16,19,22-pentaene-2,11-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 10-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-22         0                                  
HETATM    1  C   UNK     0      16.841 -11.158   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      17.773  -9.932   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      17.178  -8.512   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      18.111  -7.286   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      15.650  -8.317   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      15.055  -6.897   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      16.160  -5.824   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      17.642  -6.244   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      15.783  -4.331   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      16.641  -3.052   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      15.689  -1.841   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      14.618  -2.595   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0      14.302  -3.910   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0      14.152  -2.378   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      15.066  -1.138   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      12.749  -1.741   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      12.599  -0.209   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      13.852   0.688   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      13.863   2.228   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      15.331   2.693   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      15.967   4.095   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      17.500   4.245   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      18.396   2.993   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      17.760   1.591   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      16.227   1.441   0.000  0.00  0.00           C+0
HETATM   26  N   UNK     0      15.313   0.201   0.000  0.00  0.00           N+0
HETATM   27  N   UNK     0      11.497  -2.637   0.000  0.00  0.00           N+0
HETATM   28  C   UNK     0      10.205  -1.799   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      10.285  -0.261   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       8.833  -2.499   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       7.395  -1.947   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       6.427  -3.144   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       6.705  -4.101   0.000  0.00  0.00           C+0
HETATM   34  N   UNK     0       8.753  -4.037   0.000  0.00  0.00           N+0
HETATM   35  C   UNK     0       7.292  -4.524   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       5.881  -3.909   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       6.984  -6.033   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       5.523  -6.520   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       5.215  -8.029   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       4.371  -5.499   0.000  0.00  0.00           C+0
HETATM   41  N   UNK     0       8.136  -7.054   0.000  0.00  0.00           N+0
HETATM   42  C   UNK     0       7.606  -8.500   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       6.089  -8.764   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       8.594  -9.682   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       8.064 -11.128   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       6.547 -11.392   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       6.017 -12.838   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       4.500 -13.102   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       3.512 -11.920   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       4.042 -10.474   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       5.559 -10.210   0.000  0.00  0.00           C+0
HETATM   52  N   UNK     0      10.111  -9.418   0.000  0.00  0.00           N+0
HETATM   53  C   UNK     0      10.911 -10.734   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      10.172 -12.085   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0      12.451 -10.699   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      13.251 -12.015   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0      12.511 -13.365   0.000  0.00  0.00           O+0
HETATM   58  N   UNK     0      13.190  -9.348   0.000  0.00  0.00           N+0
HETATM   59  C   UNK     0      14.718  -9.543   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0      15.313 -10.963   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   59                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   13                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12    9   14                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   27                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   26                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   25                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   20   26                                                  
CONECT   26   25   18                                                       
CONECT   27   16   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   34                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   30   35                                                  
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   41                                                  
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38                                                            
CONECT   41   37   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45   52                                                  
CONECT   45   44   46                                                       
CONECT   46   45   47   51                                                  
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   46                                                       
CONECT   52   44   53                                                       
CONECT   53   52   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53   56   58                                                  
CONECT   56   55   57                                                       
CONECT   57   56                                                            
CONECT   58   55   59                                                       
CONECT   59   58    5   60                                                  
CONECT   60   59                                                            
MASTER        0    0    0    0    0    0    0    0   60    0  130    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₄H₅₈N₈O₈

Average Mass

826.9960 Da

Monoisotopic Mass

826.43776 Da

IUPAC Name

Traditional Name

(3S,6S,12S,15S,18S,21S,24S)-15-benzyl-21-[(2S)-butan-2-yl]-5,14,17,20,23-pentahydroxy-18-(hydroxymethyl)-3-(1H-indol-2-ylmethyl)-12-isopropyl-1,4,10,13,16,19,22-heptaazatricyclo[22.3.0.0^{6,10}]heptacosa-4,13,16,19,22-pentaene-2,11-dione

CAS Registry Number

Not Available

SMILES

CC[C@H](C)[C@@H]1N=C(O)[C@@H]2CCCN2C(=O)[C@H](CC2=CC3=CC=CC=C3N2)N=C(O)[C@@H]2CCCN2C(=O)[C@@H](N=C(O)[C@H](CC2=CC=CC=C2)N=C(O)[C@H](CO)N=C1O)C(C)C

InChI Identifier

InChI=1S/C44H58N8O8/c1-5-26(4)37-42(58)48-33(24-53)39(55)46-31(21-27-13-7-6-8-14-27)38(54)49-36(25(2)3)44(60)52-20-12-17-34(52)40(56)47-32(23-29-22-28-15-9-10-16-30(28)45-29)43(59)51-19-11-18-35(51)41(57)50-37/h6-10,13-16,22,25-26,31-37,45,53H,5,11-12,17-21,23-24H2,1-4H3,(H,46,55)(H,47,56)(H,48,58)(H,49,54)(H,50,57)/t26-,31-,32-,33-,34-,35-,36-,37-/m0/s1

InChI Key

MEICWPWYSOWFJY-MYFVKIJRSA-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
Prosuberites laughlini	LOTUS Database	35616633

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
Indole
Indole or derivatives
Monocyclic benzene moiety
Substituted pyrrole
Benzenoid
Heteroaromatic compound
Pyrrole
Pyrrolidine
Tertiary carboxylic acid amide
Lactam
Carboxamide group
Secondary carboxylic acid amide
Azacycle
Organoheterocyclic compound
Organic nitrogen compound
Primary alcohol
Organooxygen compound
Organonitrogen compound
Alcohol
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Carbonyl group
Organic oxygen 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	5.16	ChemAxon
pKa (Strongest Acidic)	3.15	ChemAxon
pKa (Strongest Basic)	1.67	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	239.59 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	223.52 m³·mol⁻¹	ChemAxon
Polarizability	87.83 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	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

Not Available

PubChem Compound

44192084

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (3s,6s,12s,15s,18s,21s,24s)-15-benzyl-21-[(2s)-butan-2-yl]-5,14,17,20,23-pentahydroxy-18-(hydroxymethyl)-3-(1h-indol-2-ylmethyl)-12-isopropyl-1,4,10,13,16,19,22-heptaazatricyclo[22.3.0.0⁶,¹⁰]heptacosa-4,13,16,19,22-pentaene-2,11-dione (NP0292106)

MOL for NP0292106 ((3s,6s,12s,15s,18s,21s,24s)-15-benzyl-21-[(2s)-butan-2-yl]-5,14,17,20,23-pentahydroxy-18-(hydroxymethyl)-3-(1h-indol-2-ylmethyl)-12-isopropyl-1,4,10,13,16,19,22-heptaazatricyclo[22.3.0.0⁶,¹⁰]heptacosa-4,13,16,19,22-pentaene-2,11-dione)

3D MOL for NP0292106 ((3s,6s,12s,15s,18s,21s,24s)-15-benzyl-21-[(2s)-butan-2-yl]-5,14,17,20,23-pentahydroxy-18-(hydroxymethyl)-3-(1h-indol-2-ylmethyl)-12-isopropyl-1,4,10,13,16,19,22-heptaazatricyclo[22.3.0.0⁶,¹⁰]heptacosa-4,13,16,19,22-pentaene-2,11-dione)

3D SDF for NP0292106 ((3s,6s,12s,15s,18s,21s,24s)-15-benzyl-21-[(2s)-butan-2-yl]-5,14,17,20,23-pentahydroxy-18-(hydroxymethyl)-3-(1h-indol-2-ylmethyl)-12-isopropyl-1,4,10,13,16,19,22-heptaazatricyclo[22.3.0.0⁶,¹⁰]heptacosa-4,13,16,19,22-pentaene-2,11-dione)

3D-SDF for NP0292106 ((3s,6s,12s,15s,18s,21s,24s)-15-benzyl-21-[(2s)-butan-2-yl]-5,14,17,20,23-pentahydroxy-18-(hydroxymethyl)-3-(1h-indol-2-ylmethyl)-12-isopropyl-1,4,10,13,16,19,22-heptaazatricyclo[22.3.0.0⁶,¹⁰]heptacosa-4,13,16,19,22-pentaene-2,11-dione)

PDB for NP0292106 ((3s,6s,12s,15s,18s,21s,24s)-15-benzyl-21-[(2s)-butan-2-yl]-5,14,17,20,23-pentahydroxy-18-(hydroxymethyl)-3-(1h-indol-2-ylmethyl)-12-isopropyl-1,4,10,13,16,19,22-heptaazatricyclo[22.3.0.0⁶,¹⁰]heptacosa-4,13,16,19,22-pentaene-2,11-dione)

3D PDB for NP0292106 ((3s,6s,12s,15s,18s,21s,24s)-15-benzyl-21-[(2s)-butan-2-yl]-5,14,17,20,23-pentahydroxy-18-(hydroxymethyl)-3-(1h-indol-2-ylmethyl)-12-isopropyl-1,4,10,13,16,19,22-heptaazatricyclo[22.3.0.0⁶,¹⁰]heptacosa-4,13,16,19,22-pentaene-2,11-dione)

SMILES for NP0292106 ((3s,6s,12s,15s,18s,21s,24s)-15-benzyl-21-[(2s)-butan-2-yl]-5,14,17,20,23-pentahydroxy-18-(hydroxymethyl)-3-(1h-indol-2-ylmethyl)-12-isopropyl-1,4,10,13,16,19,22-heptaazatricyclo[22.3.0.0⁶,¹⁰]heptacosa-4,13,16,19,22-pentaene-2,11-dione)

INCHI for NP0292106 ((3s,6s,12s,15s,18s,21s,24s)-15-benzyl-21-[(2s)-butan-2-yl]-5,14,17,20,23-pentahydroxy-18-(hydroxymethyl)-3-(1h-indol-2-ylmethyl)-12-isopropyl-1,4,10,13,16,19,22-heptaazatricyclo[22.3.0.0⁶,¹⁰]heptacosa-4,13,16,19,22-pentaene-2,11-dione)

Structure for NP0292106 ((3s,6s,12s,15s,18s,21s,24s)-15-benzyl-21-[(2s)-butan-2-yl]-5,14,17,20,23-pentahydroxy-18-(hydroxymethyl)-3-(1h-indol-2-ylmethyl)-12-isopropyl-1,4,10,13,16,19,22-heptaazatricyclo[22.3.0.0⁶,¹⁰]heptacosa-4,13,16,19,22-pentaene-2,11-dione)

3D Structure for NP0292106 ((3s,6s,12s,15s,18s,21s,24s)-15-benzyl-21-[(2s)-butan-2-yl]-5,14,17,20,23-pentahydroxy-18-(hydroxymethyl)-3-(1h-indol-2-ylmethyl)-12-isopropyl-1,4,10,13,16,19,22-heptaazatricyclo[22.3.0.0⁶,¹⁰]heptacosa-4,13,16,19,22-pentaene-2,11-dione)