NP-MRD: Showing NP-Card for n-({12-cyano-7,18-dimethoxy-6,17,21-trimethyl-5,8,16,19-tetraoxo-11,21-diazapentacyclo[11.7.1.0²,¹¹.0⁴,⁹.0¹⁵,²⁰]henicosa-4(9),6,15(20),17-tetraen-10-yl}methyl)-2-oxopropanamide (NP0178792)

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Record Information

Version

2.0

Created at

2022-09-03 16:50:58 UTC

Updated at

2022-09-03 16:50:59 UTC

NP-MRD ID

NP0178792

Secondary Accession Numbers

None

Natural Product Identification

Common Name

n-({12-cyano-7,18-dimethoxy-6,17,21-trimethyl-5,8,16,19-tetraoxo-11,21-diazapentacyclo[11.7.1.0²,¹¹.0⁴,⁹.0¹⁵,²⁰]henicosa-4(9),6,15(20),17-tetraen-10-yl}methyl)-2-oxopropanamide

Description

Saframycin A belongs to the class of organic compounds known as isoquinoline quinones. These are isoquinoline derivative with a structure containing a 5,8-dihydroisoquinoline-5,8-dione skeleton. n-({12-cyano-7,18-dimethoxy-6,17,21-trimethyl-5,8,16,19-tetraoxo-11,21-diazapentacyclo[11.7.1.0²,¹¹.0⁴,⁹.0¹⁵,²⁰]henicosa-4(9),6,15(20),17-tetraen-10-yl}methyl)-2-oxopropanamide is found in Streptomyces lavendulae. n-({12-cyano-7,18-dimethoxy-6,17,21-trimethyl-5,8,16,19-tetraoxo-11,21-diazapentacyclo[11.7.1.0²,¹¹.0⁴,⁹.0¹⁵,²⁰]henicosa-4(9),6,15(20),17-tetraen-10-yl}methyl)-2-oxopropanamide was first documented in 2016 (PMID: 26456466). Based on a literature review a small amount of articles have been published on Saframycin A (PMID: 30113836) (PMID: 34873166) (PMID: 34163669) (PMID: 28561936).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309032218512D          

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M  END

     RDKit          3D

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M  END


  Mrv1652309032218512D          

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    3.6480    3.2030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2778    3.5923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4774    3.3922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5047    4.3854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3300    0.2035    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9197    0.9192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5705    1.4637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3418    2.0101    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1234    1.1351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4077    0.7248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9936    0.0317    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0628   -0.1994    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
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  3 10  1  0  0  0  0
 10 11  2  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 19 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 15 24  1  0  0  0  0
 24 25  2  0  0  0  0
 16 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 26 34  1  0  0  0  0
 13 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  3  0  0  0  0
 35 38  1  0  0  0  0
 38 39  1  0  0  0  0
  8 39  1  0  0  0  0
 38 40  1  0  0  0  0
 12 40  1  0  0  0  0
 40 41  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0178792

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C(C)C(=O)C2=C(C(CNC(=O)C(C)=O)N3C(C2)C2N(C)C(CC4=C2C(=O)C(OC)=C(C)C4=O)C3C#N)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C29H30N4O8/c1-11-23(35)14-8-17-22-21-15(24(36)12(2)28(41-6)26(21)38)7-16(32(22)4)18(9-30)33(17)19(10-31-29(39)13(3)34)20(14)25(37)27(11)40-5/h16-19,22H,7-8,10H2,1-6H3,(H,31,39)

> <INCHI_KEY>
JNEGMBHBUAJRSX-UHFFFAOYSA-N

> <FORMULA>
C29H30N4O8

> <MOLECULAR_WEIGHT>
562.579

> <EXACT_MASS>
562.206363942

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
71

> <JCHEM_AVERAGE_POLARIZABILITY>
56.48480386601621

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-({12-cyano-7,18-dimethoxy-6,17,21-trimethyl-5,8,16,19-tetraoxo-11,21-diazapentacyclo[11.7.1.0^{2,11}.0^{4,9}.0^{15,20}]henicosa-4(9),6,15(20),17-tetraen-10-yl}methyl)-2-oxopropanamide

> <JCHEM_LOGP>
0.4737442820000014

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.169550501417268

> <JCHEM_PKA_STRONGEST_BASIC>
1.610462494864944

> <JCHEM_POLAR_SURFACE_AREA>
163.18

> <JCHEM_REFRACTIVITY>
147.46879999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
N-({12-cyano-7,18-dimethoxy-6,17,21-trimethyl-5,8,16,19-tetraoxo-11,21-diazapentacyclo[11.7.1.0^{2,11}.0^{4,9}.0^{15,20}]henicosa-4(9),6,15(20),17-tetraen-10-yl}methyl)-2-oxopropanamide

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 03-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-SEP-22         0                                  
HETATM    1  C   UNK     0      -3.574  -4.429   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -2.011  -4.195   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -1.190  -2.796   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.956  -1.460   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.557  -1.381   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.182  -0.129   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -2.398   0.942   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       0.925   0.192   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.124  -1.469   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.350  -2.801   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       1.091  -4.220   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       2.610  -1.872   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.946  -1.106   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.032  -2.199   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.521  -1.805   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.924  -0.318   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.412   0.076   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       9.185   1.478   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       9.498  -1.016   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      11.076  -0.641   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      12.352  -1.571   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.095  -2.503   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      10.115  -3.731   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.606  -2.897   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       7.274  -4.462   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       5.838   0.774   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.082   2.463   0.000  0.00  0.00           C+0
HETATM   28  N   UNK     0       5.080   3.993   0.000  0.00  0.00           N+0
HETATM   29  C   UNK     0       5.316   5.605   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       6.810   5.979   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       4.252   6.706   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.758   6.332   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       4.675   8.186   0.000  0.00  0.00           O+0
HETATM   34  N   UNK     0       4.349   0.380   0.000  0.00  0.00           N+0
HETATM   35  C   UNK     0       3.583   1.716   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       4.798   2.732   0.000  0.00  0.00           C+0
HETATM   37  N   UNK     0       6.238   3.752   0.000  0.00  0.00           N+0
HETATM   38  C   UNK     0       2.097   2.119   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       0.761   1.353   0.000  0.00  0.00           C+0
HETATM   40  N   UNK     0       1.855   0.059   0.000  0.00  0.00           N+0
HETATM   41  C   UNK     0       0.117  -0.372   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   10                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   39                                                  
CONECT    9    8   10   12                                                  
CONECT   10    9    3   11                                                  
CONECT   11   10                                                            
CONECT   12    9   13   40                                                  
CONECT   13   12   14   34                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   24                                                  
CONECT   16   15   17   26                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   22                                                  
CONECT   20   19   21                                                       
CONECT   21   20                                                            
CONECT   22   19   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   15   25                                                  
CONECT   25   24                                                            
CONECT   26   16   27   34                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31                                                            
CONECT   34   26   13   35                                                  
CONECT   35   34   36   38                                                  
CONECT   36   35   37                                                       
CONECT   37   36                                                            
CONECT   38   35   39   40                                                  
CONECT   39   38    8                                                       
CONECT   40   38   12   41                                                  
CONECT   41   40                                                            
MASTER        0    0    0    0    0    0    0    0   41    0   90    0
END

View in JSmol

Synonyms

Value	Source
21-Cyanosaframycin b	MeSH

Chemical Formula

C₂₉H₃₀N₄O₈

Average Mass

562.5790 Da

Monoisotopic Mass

562.20636 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

COC1=C(C)C(=O)C2=C(C(CNC(=O)C(C)=O)N3C(C2)C2N(C)C(CC4=C2C(=O)C(OC)=C(C)C4=O)C3C#N)C1=O

InChI Identifier

InChI=1S/C29H30N4O8/c1-11-23(35)14-8-17-22-21-15(24(36)12(2)28(41-6)26(21)38)7-16(32(22)4)18(9-30)33(17)19(10-31-29(39)13(3)34)20(14)25(37)27(11)40-5/h16-19,22H,7-8,10H2,1-6H3,(H,31,39)

InChI Key

JNEGMBHBUAJRSX-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
Streptomyces lavendulae	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as isoquinoline quinones. These are isoquinoline derivative with a structure containing a 5,8-dihydroisoquinoline-5,8-dione skeleton.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Isoquinolines and derivatives

Sub Class

Isoquinoline quinones

Direct Parent

Isoquinoline quinones

Alternative Parents

Substituents

Isoquinoline quinone
Isoquinolone
N-methylpiperazine
N-alkylpiperazine
1,4-diazinane
Piperazine
Vinylogous ester
Amino acid or derivatives
Alpha-aminonitrile
Carboxamide group
Tertiary aliphatic amine
Tertiary amine
Secondary carboxylic acid amide
Ketone
Azacycle
Carboxylic acid derivative
Carbonitrile
Nitrile
Amine
Organic oxygen compound
Organic nitrogen compound
Hydrocarbon derivative
Organopnictogen compound
Organic oxide
Carbonyl group
Organonitrogen compound
Organooxygen compound
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

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00017823

Chemspider ID

406562

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

462199

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Tang GL, Tang MC, Song LQ, Zhang Y: Biosynthesis of Tetrahydroisoquinoline Antibiotics. Curr Top Med Chem. 2016;16(15):1717-26. doi: 10.2174/1568026616666151012112329. [PubMed:26456466 ]
Tanifuji R, Koketsu K, Takakura M, Asano R, Minami A, Oikawa H, Oguri H: Chemo-enzymatic Total Syntheses of Jorunnamycin A, Saframycin A, and N-Fmoc Saframycin Y3. J Am Chem Soc. 2018 Aug 29;140(34):10705-10709. doi: 10.1021/jacs.8b07161. Epub 2018 Aug 16. [PubMed:30113836 ]
Wen WH, Zhang Y, Zhang YY, Yu Q, Jiang CC, Tang MC, Pu JY, Wu L, Zhao YL, Shi T, Zhou J, Tang GL: Reductive inactivation of the hemiaminal pharmacophore for resistance against tetrahydroisoquinoline antibiotics. Nat Commun. 2021 Dec 6;12(1):7085. doi: 10.1038/s41467-021-27404-3. [PubMed:34873166 ]
Shin I, Davis I, Nieves-Merced K, Wang Y, McHardy S, Liu A: A novel catalytic heme cofactor in SfmD with a single thioether bond and a bis-His ligand set revealed by a de novo crystal structural and spectroscopic study. Chem Sci. 2021 Jan 22;12(11):3984-3998. doi: 10.1039/d0sc06369j. [PubMed:34163669 ]
Song LQ, Zhang YY, Pu JY, Tang MC, Peng C, Tang GL: Catalysis of Extracellular Deamination by a FAD-Linked Oxidoreductase after Prodrug Maturation in the Biosynthesis of Saframycin A. Angew Chem Int Ed Engl. 2017 Jul 24;56(31):9116-9120. doi: 10.1002/anie.201704726. Epub 2017 Jul 4. [PubMed:28561936 ]
LOTUS database [Link]

Showing NP-Card for n-({12-cyano-7,18-dimethoxy-6,17,21-trimethyl-5,8,16,19-tetraoxo-11,21-diazapentacyclo[11.7.1.0²,¹¹.0⁴,⁹.0¹⁵,²⁰]henicosa-4(9),6,15(20),17-tetraen-10-yl}methyl)-2-oxopropanamide (NP0178792)

MOL for NP0178792 (n-({12-cyano-7,18-dimethoxy-6,17,21-trimethyl-5,8,16,19-tetraoxo-11,21-diazapentacyclo[11.7.1.0²,¹¹.0⁴,⁹.0¹⁵,²⁰]henicosa-4(9),6,15(20),17-tetraen-10-yl}methyl)-2-oxopropanamide)

3D MOL for NP0178792 (n-({12-cyano-7,18-dimethoxy-6,17,21-trimethyl-5,8,16,19-tetraoxo-11,21-diazapentacyclo[11.7.1.0²,¹¹.0⁴,⁹.0¹⁵,²⁰]henicosa-4(9),6,15(20),17-tetraen-10-yl}methyl)-2-oxopropanamide)

3D SDF for NP0178792 (n-({12-cyano-7,18-dimethoxy-6,17,21-trimethyl-5,8,16,19-tetraoxo-11,21-diazapentacyclo[11.7.1.0²,¹¹.0⁴,⁹.0¹⁵,²⁰]henicosa-4(9),6,15(20),17-tetraen-10-yl}methyl)-2-oxopropanamide)

3D-SDF for NP0178792 (n-({12-cyano-7,18-dimethoxy-6,17,21-trimethyl-5,8,16,19-tetraoxo-11,21-diazapentacyclo[11.7.1.0²,¹¹.0⁴,⁹.0¹⁵,²⁰]henicosa-4(9),6,15(20),17-tetraen-10-yl}methyl)-2-oxopropanamide)

PDB for NP0178792 (n-({12-cyano-7,18-dimethoxy-6,17,21-trimethyl-5,8,16,19-tetraoxo-11,21-diazapentacyclo[11.7.1.0²,¹¹.0⁴,⁹.0¹⁵,²⁰]henicosa-4(9),6,15(20),17-tetraen-10-yl}methyl)-2-oxopropanamide)

3D PDB for NP0178792 (n-({12-cyano-7,18-dimethoxy-6,17,21-trimethyl-5,8,16,19-tetraoxo-11,21-diazapentacyclo[11.7.1.0²,¹¹.0⁴,⁹.0¹⁵,²⁰]henicosa-4(9),6,15(20),17-tetraen-10-yl}methyl)-2-oxopropanamide)

SMILES for NP0178792 (n-({12-cyano-7,18-dimethoxy-6,17,21-trimethyl-5,8,16,19-tetraoxo-11,21-diazapentacyclo[11.7.1.0²,¹¹.0⁴,⁹.0¹⁵,²⁰]henicosa-4(9),6,15(20),17-tetraen-10-yl}methyl)-2-oxopropanamide)

INCHI for NP0178792 (n-({12-cyano-7,18-dimethoxy-6,17,21-trimethyl-5,8,16,19-tetraoxo-11,21-diazapentacyclo[11.7.1.0²,¹¹.0⁴,⁹.0¹⁵,²⁰]henicosa-4(9),6,15(20),17-tetraen-10-yl}methyl)-2-oxopropanamide)

Structure for NP0178792 (n-({12-cyano-7,18-dimethoxy-6,17,21-trimethyl-5,8,16,19-tetraoxo-11,21-diazapentacyclo[11.7.1.0²,¹¹.0⁴,⁹.0¹⁵,²⁰]henicosa-4(9),6,15(20),17-tetraen-10-yl}methyl)-2-oxopropanamide)

3D Structure for NP0178792 (n-({12-cyano-7,18-dimethoxy-6,17,21-trimethyl-5,8,16,19-tetraoxo-11,21-diazapentacyclo[11.7.1.0²,¹¹.0⁴,⁹.0¹⁵,²⁰]henicosa-4(9),6,15(20),17-tetraen-10-yl}methyl)-2-oxopropanamide)