NP-MRD: Showing NP-Card for n-(3-{17-benzyl-3,6,9,12,15,18-hexahydroxy-5,8-bis[3-(n-hydroxyacetamido)propyl]-11-(1h-indol-3-ylmethyl)-14-(2-methylpropyl)-1,4,7,10,13,16-hexaazacyclooctadeca-1(18),3,6,9,12,15-hexaen-2-yl}propyl)-n-hydroxyacetamide (NP0216746)

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Record Information

Version

2.0

Created at

2022-09-05 16:50:06 UTC

Updated at

2022-09-05 16:50:06 UTC

NP-MRD ID

NP0216746

Secondary Accession Numbers

None

Natural Product Identification

Common Name

n-(3-{17-benzyl-3,6,9,12,15,18-hexahydroxy-5,8-bis[3-(n-hydroxyacetamido)propyl]-11-(1h-indol-3-ylmethyl)-14-(2-methylpropyl)-1,4,7,10,13,16-hexaazacyclooctadeca-1(18),3,6,9,12,15-hexaen-2-yl}propyl)-n-hydroxyacetamide

Description

N-(3-{14-benzyl-3,6,9,12,15,18-hexahydroxy-5,17-bis[3-(N-hydroxyacetamido)propyl]-8-[(1H-indol-3-yl)methyl]-11-(2-methylpropyl)-1,4,7,10,13,16-hexaazacyclooctadeca-1(18),3,6,9,12,15-hexaen-2-yl}propyl)-N-hydroxyacetamide 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. n-(3-{17-benzyl-3,6,9,12,15,18-hexahydroxy-5,8-bis[3-(n-hydroxyacetamido)propyl]-11-(1h-indol-3-ylmethyl)-14-(2-methylpropyl)-1,4,7,10,13,16-hexaazacyclooctadeca-1(18),3,6,9,12,15-hexaen-2-yl}propyl)-n-hydroxyacetamide is found in Acremonium persicinum. Based on a literature review very few articles have been published on N-(3-{14-benzyl-3,6,9,12,15,18-hexahydroxy-5,17-bis[3-(N-hydroxyacetamido)propyl]-8-[(1H-indol-3-yl)methyl]-11-(2-methylpropyl)-1,4,7,10,13,16-hexaazacyclooctadeca-1(18),3,6,9,12,15-hexaen-2-yl}propyl)-N-hydroxyacetamide.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052218502D          

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M  END

     RDKit          3D

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M  END


  Mrv1652309052218502D          

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M  END
> <DATABASE_ID>
NP0216746

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)CC1N=C(O)C(CC2=CNC3=CC=CC=C23)N=C(O)C(CCCN(O)C(C)=O)N=C(O)C(CCCN(O)C(C)=O)N=C(O)C(CCCN(O)C(C)=O)N=C(O)C(CC2=CC=CC=C2)N=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C47H66N10O12/c1-28(2)24-39-45(64)53-40(25-32-14-7-6-8-15-32)46(65)51-37(19-12-22-56(68)30(4)59)43(62)49-36(18-11-21-55(67)29(3)58)42(61)50-38(20-13-23-57(69)31(5)60)44(63)54-41(47(66)52-39)26-33-27-48-35-17-10-9-16-34(33)35/h6-10,14-17,27-28,36-41,48,67-69H,11-13,18-26H2,1-5H3,(H,49,62)(H,50,61)(H,51,65)(H,52,66)(H,53,64)(H,54,63)

> <INCHI_KEY>
KWVCHBVONBHSCM-UHFFFAOYSA-N

> <FORMULA>
C47H66N10O12

> <MOLECULAR_WEIGHT>
963.103

> <EXACT_MASS>
962.486167605

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
135

> <JCHEM_AVERAGE_POLARIZABILITY>
100.68323428909585

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-(3-{17-benzyl-3,6,9,12,15,18-hexahydroxy-5,8-bis[3-(N-hydroxyacetamido)propyl]-11-[(1H-indol-3-yl)methyl]-14-(2-methylpropyl)-1,4,7,10,13,16-hexaazacyclooctadeca-1(18),3,6,9,12,15-hexaen-2-yl}propyl)-N-hydroxyacetamide

> <JCHEM_LOGP>
4.081622229666659

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
3.462594088454837

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.021951731581527

> <JCHEM_PKA_STRONGEST_BASIC>
-5.680503513212629

> <JCHEM_POLAR_SURFACE_AREA>
332.95000000000005

> <JCHEM_REFRACTIVITY>
252.67150000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
N-(3-{17-benzyl-3,6,9,12,15,18-hexahydroxy-5,8-bis[3-(N-hydroxyacetamido)propyl]-11-(1H-indol-3-ylmethyl)-14-(2-methylpropyl)-1,4,7,10,13,16-hexaazacyclooctadeca-1(18),3,6,9,12,15-hexaen-2-yl}propyl)-N-hydroxyacetamide

> <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       8.002  10.780   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.668  10.010   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       6.668   8.470   0.000  0.00  0.00           O+0
HETATM    4  N   UNK     0       5.335  10.780   0.000  0.00  0.00           N+0
HETATM    5  O   UNK     0       5.335  12.320   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       4.001  10.010   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667  10.780   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  10.010   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334   8.470   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       0.000   7.700   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      -1.334   8.470   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -1.334  10.010   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -2.667   7.700   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.001   8.470   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.001  10.010   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.335  10.780   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0      -5.335  12.320   0.000  0.00  0.00           N+0
HETATM   18  O   UNK     0      -4.001  13.090   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -6.668  13.090   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -6.668  14.630   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -8.002  12.320   0.000  0.00  0.00           O+0
HETATM   22  N   UNK     0      -2.667   6.160   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0      -4.001   5.390   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -5.335   6.160   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -5.335   3.080   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -6.668   3.850   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -8.002   3.080   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -9.336   3.850   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -9.336   5.390   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -8.002   6.160   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -6.668   5.390   0.000  0.00  0.00           C+0
HETATM   33  N   UNK     0      -2.667   3.080   0.000  0.00  0.00           N+0
HETATM   34  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -4.001   0.770   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -1.334   0.770   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -2.667  -1.540   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   41  N   UNK     0      -0.000   1.540   0.000  0.00  0.00           N+0
HETATM   42  C   UNK     0       1.334   0.770   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       4.001   0.770   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       2.755  -1.675   0.000  0.00  0.00           C+0
HETATM   48  N   UNK     0       3.231  -3.140   0.000  0.00  0.00           N+0
HETATM   49  C   UNK     0       4.771  -3.140   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       5.801  -4.284   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       7.308  -3.964   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       7.784  -2.499   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       6.753  -1.355   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       5.247  -1.675   0.000  0.00  0.00           C+0
HETATM   55  N   UNK     0       2.667   3.080   0.000  0.00  0.00           N+0
HETATM   56  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0       5.335   3.080   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0       4.001   5.390   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       6.668   5.390   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM   62  N   UNK     0       9.336   5.390   0.000  0.00  0.00           N+0
HETATM   63  O   UNK     0       9.336   3.850   0.000  0.00  0.00           O+0
HETATM   64  C   UNK     0      10.669   6.160   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      10.669   7.700   0.000  0.00  0.00           C+0
HETATM   66  O   UNK     0      12.003   5.390   0.000  0.00  0.00           O+0
HETATM   67  N   UNK     0       2.667   6.160   0.000  0.00  0.00           N+0
HETATM   68  C   UNK     0       2.667   7.700   0.000  0.00  0.00           C+0
HETATM   69  O   UNK     0       4.001   8.470   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   68                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   22                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22   13   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   33                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   32                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   27                                                       
CONECT   33   25   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   41                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38                                                            
CONECT   41   36   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45   55                                                  
CONECT   45   44   46                                                       
CONECT   46   45   47   54                                                  
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50   54                                                  
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   46   49                                                  
CONECT   55   44   56                                                       
CONECT   56   55   57   58                                                  
CONECT   57   56                                                            
CONECT   58   56   59   67                                                  
CONECT   59   58   60                                                       
CONECT   60   59   61                                                       
CONECT   61   60   62                                                       
CONECT   62   61   63   64                                                  
CONECT   63   62                                                            
CONECT   64   62   65   66                                                  
CONECT   65   64                                                            
CONECT   66   64                                                            
CONECT   67   58   68                                                       
CONECT   68   67    9   69                                                  
CONECT   69   68                                                            
MASTER        0    0    0    0    0    0    0    0   69    0  144    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₇H₆₆N₁₀O₁₂

Average Mass

963.1030 Da

Monoisotopic Mass

962.48617 Da

IUPAC Name

N-(3-{17-benzyl-3,6,9,12,15,18-hexahydroxy-5,8-bis[3-(N-hydroxyacetamido)propyl]-11-[(1H-indol-3-yl)methyl]-14-(2-methylpropyl)-1,4,7,10,13,16-hexaazacyclooctadeca-1(18),3,6,9,12,15-hexaen-2-yl}propyl)-N-hydroxyacetamide

Traditional Name

N-(3-{17-benzyl-3,6,9,12,15,18-hexahydroxy-5,8-bis[3-(N-hydroxyacetamido)propyl]-11-(1H-indol-3-ylmethyl)-14-(2-methylpropyl)-1,4,7,10,13,16-hexaazacyclooctadeca-1(18),3,6,9,12,15-hexaen-2-yl}propyl)-N-hydroxyacetamide

CAS Registry Number

Not Available

SMILES

CC(C)CC1N=C(O)C(CC2=CNC3=CC=CC=C23)N=C(O)C(CCCN(O)C(C)=O)N=C(O)C(CCCN(O)C(C)=O)N=C(O)C(CCCN(O)C(C)=O)N=C(O)C(CC2=CC=CC=C2)N=C1O

InChI Identifier

InChI=1S/C47H66N10O12/c1-28(2)24-39-45(64)53-40(25-32-14-7-6-8-15-32)46(65)51-37(19-12-22-56(68)30(4)59)43(62)49-36(18-11-21-55(67)29(3)58)42(61)50-38(20-13-23-57(69)31(5)60)44(63)54-41(47(66)52-39)26-33-27-48-35-17-10-9-16-34(33)35/h6-10,14-17,27-28,36-41,48,67-69H,11-13,18-26H2,1-5H3,(H,49,62)(H,50,61)(H,51,65)(H,52,66)(H,53,64)(H,54,63)

InChI Key

KWVCHBVONBHSCM-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
Acremonium persicinum	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
3-alkylindole
Alpha-amino acid or derivatives
Indole or derivatives
Indole
Benzenoid
Substituted pyrrole
Monocyclic benzene moiety
Heteroaromatic compound
Acetohydroxamic acid
Acetamide
Pyrrole
Secondary carboxylic acid amide
Lactam
Hydroxamic acid
Carboxamide group
Azacycle
Organoheterocyclic compound
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
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	4.08	ChemAxon
pKa (Strongest Acidic)	3.02	ChemAxon
pKa (Strongest Basic)	-5.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	18	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	332.95 Å²	ChemAxon
Rotatable Bond Count	18	ChemAxon
Refractivity	252.67 m³·mol⁻¹	ChemAxon
Polarizability	100.68 Å³	ChemAxon
Number of Rings	4	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

162814082

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for n-(3-{17-benzyl-3,6,9,12,15,18-hexahydroxy-5,8-bis[3-(n-hydroxyacetamido)propyl]-11-(1h-indol-3-ylmethyl)-14-(2-methylpropyl)-1,4,7,10,13,16-hexaazacyclooctadeca-1(18),3,6,9,12,15-hexaen-2-yl}propyl)-n-hydroxyacetamide (NP0216746)

MOL for NP0216746 (n-(3-{17-benzyl-3,6,9,12,15,18-hexahydroxy-5,8-bis[3-(n-hydroxyacetamido)propyl]-11-(1h-indol-3-ylmethyl)-14-(2-methylpropyl)-1,4,7,10,13,16-hexaazacyclooctadeca-1(18),3,6,9,12,15-hexaen-2-yl}propyl)-n-hydroxyacetamide)

3D MOL for NP0216746 (n-(3-{17-benzyl-3,6,9,12,15,18-hexahydroxy-5,8-bis[3-(n-hydroxyacetamido)propyl]-11-(1h-indol-3-ylmethyl)-14-(2-methylpropyl)-1,4,7,10,13,16-hexaazacyclooctadeca-1(18),3,6,9,12,15-hexaen-2-yl}propyl)-n-hydroxyacetamide)

3D SDF for NP0216746 (n-(3-{17-benzyl-3,6,9,12,15,18-hexahydroxy-5,8-bis[3-(n-hydroxyacetamido)propyl]-11-(1h-indol-3-ylmethyl)-14-(2-methylpropyl)-1,4,7,10,13,16-hexaazacyclooctadeca-1(18),3,6,9,12,15-hexaen-2-yl}propyl)-n-hydroxyacetamide)

3D-SDF for NP0216746 (n-(3-{17-benzyl-3,6,9,12,15,18-hexahydroxy-5,8-bis[3-(n-hydroxyacetamido)propyl]-11-(1h-indol-3-ylmethyl)-14-(2-methylpropyl)-1,4,7,10,13,16-hexaazacyclooctadeca-1(18),3,6,9,12,15-hexaen-2-yl}propyl)-n-hydroxyacetamide)

PDB for NP0216746 (n-(3-{17-benzyl-3,6,9,12,15,18-hexahydroxy-5,8-bis[3-(n-hydroxyacetamido)propyl]-11-(1h-indol-3-ylmethyl)-14-(2-methylpropyl)-1,4,7,10,13,16-hexaazacyclooctadeca-1(18),3,6,9,12,15-hexaen-2-yl}propyl)-n-hydroxyacetamide)

3D PDB for NP0216746 (n-(3-{17-benzyl-3,6,9,12,15,18-hexahydroxy-5,8-bis[3-(n-hydroxyacetamido)propyl]-11-(1h-indol-3-ylmethyl)-14-(2-methylpropyl)-1,4,7,10,13,16-hexaazacyclooctadeca-1(18),3,6,9,12,15-hexaen-2-yl}propyl)-n-hydroxyacetamide)

SMILES for NP0216746 (n-(3-{17-benzyl-3,6,9,12,15,18-hexahydroxy-5,8-bis[3-(n-hydroxyacetamido)propyl]-11-(1h-indol-3-ylmethyl)-14-(2-methylpropyl)-1,4,7,10,13,16-hexaazacyclooctadeca-1(18),3,6,9,12,15-hexaen-2-yl}propyl)-n-hydroxyacetamide)

INCHI for NP0216746 (n-(3-{17-benzyl-3,6,9,12,15,18-hexahydroxy-5,8-bis[3-(n-hydroxyacetamido)propyl]-11-(1h-indol-3-ylmethyl)-14-(2-methylpropyl)-1,4,7,10,13,16-hexaazacyclooctadeca-1(18),3,6,9,12,15-hexaen-2-yl}propyl)-n-hydroxyacetamide)

Structure for NP0216746 (n-(3-{17-benzyl-3,6,9,12,15,18-hexahydroxy-5,8-bis[3-(n-hydroxyacetamido)propyl]-11-(1h-indol-3-ylmethyl)-14-(2-methylpropyl)-1,4,7,10,13,16-hexaazacyclooctadeca-1(18),3,6,9,12,15-hexaen-2-yl}propyl)-n-hydroxyacetamide)

3D Structure for NP0216746 (n-(3-{17-benzyl-3,6,9,12,15,18-hexahydroxy-5,8-bis[3-(n-hydroxyacetamido)propyl]-11-(1h-indol-3-ylmethyl)-14-(2-methylpropyl)-1,4,7,10,13,16-hexaazacyclooctadeca-1(18),3,6,9,12,15-hexaen-2-yl}propyl)-n-hydroxyacetamide)