NP-MRD: Showing NP-Card for (1s,2r,3ar)-9b-hydroxy-1-methoxy-n3a-[(4s)-1-methoxy-7-methyl-1,5-dioxooct-6-en-4-yl]-n2,3-dimethyl-4-oxo-1h,2h,5h-benzo[e]indole-2,3a-dicarboximidic acid (NP0206137)

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Record Information

Version

2.0

Created at

2022-09-05 02:16:19 UTC

Updated at

2022-09-05 02:16:19 UTC

NP-MRD ID

NP0206137

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,2r,3ar)-9b-hydroxy-1-methoxy-n3a-[(4s)-1-methoxy-7-methyl-1,5-dioxooct-6-en-4-yl]-n2,3-dimethyl-4-oxo-1h,2h,5h-benzo[e]indole-2,3a-dicarboximidic acid

Description

(1S,2R,3aR)-9b-hydroxy-1-methoxy-N3a-[(4S)-1-methoxy-7-methyl-1,5-dioxooct-6-en-4-yl]-N2,3-dimethyl-4-oxo-1H,2H,3H,3aH,4H,5H,9bH-benzo[e]indole-2,3a-dicarboximidic acid belongs to the class of organic compounds known as gamma amino acids and derivatives. These are amino acids having a (-NH2) group attached to the gamma carbon atom. (1s,2r,3ar)-9b-hydroxy-1-methoxy-n3a-[(4s)-1-methoxy-7-methyl-1,5-dioxooct-6-en-4-yl]-n2,3-dimethyl-4-oxo-1h,2h,5h-benzo[e]indole-2,3a-dicarboximidic acid is found in Streptomyces albogriseolus. Based on a literature review very few articles have been published on (1S,2R,3aR)-9b-hydroxy-1-methoxy-N3a-[(4S)-1-methoxy-7-methyl-1,5-dioxooct-6-en-4-yl]-N2,3-dimethyl-4-oxo-1H,2H,3H,3aH,4H,5H,9bH-benzo[e]indole-2,3a-dicarboximidic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052204162D          

 38 40  0  0  1  0            999 V2000
    8.4244   -4.0586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1781   -4.3941    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2644   -5.2146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0180   -5.5502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5969   -5.6995    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5969   -6.5245    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2644   -7.0094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0180   -6.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8123   -6.7795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3643   -7.3926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4767   -7.5331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9617   -8.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  1  4  0  0  0
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  9 20  1  0  0  0  0
 20 21  1  6  0  0  0
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 20 37  1  0  0  0  0
  5 37  1  0  0  0  0
 37 38  1  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652309052204162D          

 38 40  0  0  1  0            999 V2000
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    6.9149   -2.5397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1524   -3.2541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5649   -2.5397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3899   -2.5397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1524   -1.8252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8123   -5.4446    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8123   -4.6196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  4  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  5  3  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  6  0  0  0
  7  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
  9 20  1  0  0  0  0
 20 21  1  6  0  0  0
 21 22  1  4  0  0  0
 21 23  2  0  0  0  0
 24 23  1  1  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 24 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 20 37  1  0  0  0  0
  5 37  1  0  0  0  0
 37 38  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0206137

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CO[C@H]1[C@@H](N(C)[C@]2(C(O)=N[C@@H](CCC(=O)OC)C(=O)C=C(C)C)C(=O)CC3=CC=CC=C3C12O)C(O)=NC

> <INCHI_IDENTIFIER>
InChI=1S/C27H35N3O8/c1-15(2)13-19(31)18(11-12-21(33)37-5)29-25(35)26-20(32)14-16-9-7-8-10-17(16)27(26,36)23(38-6)22(30(26)4)24(34)28-3/h7-10,13,18,22-23,36H,11-12,14H2,1-6H3,(H,28,34)(H,29,35)/t18-,22+,23-,26-,27?/m0/s1

> <INCHI_KEY>
JSYSUIXFPMCTJG-SYQZULGTSA-N

> <FORMULA>
C27H35N3O8

> <MOLECULAR_WEIGHT>
529.59

> <EXACT_MASS>
529.242415099

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
73

> <JCHEM_AVERAGE_POLARIZABILITY>
54.21822662038506

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,3aR)-9b-hydroxy-1-methoxy-N3a-[(4S)-1-methoxy-7-methyl-1,5-dioxooct-6-en-4-yl]-N2,3-dimethyl-4-oxo-1H,2H,3H,3aH,4H,5H,9bH-benzo[e]indole-2,3a-dicarboximidic acid

> <JCHEM_LOGP>
-0.4853677966535466

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
3.001507989553821

> <JCHEM_PKA_STRONGEST_ACIDIC>
-4.501494005308843

> <JCHEM_PKA_STRONGEST_BASIC>
11.893450701558717

> <JCHEM_POLAR_SURFACE_AREA>
158.32

> <JCHEM_REFRACTIVITY>
138.04529999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,3aR)-9b-hydroxy-1-methoxy-N3a-[(4S)-1-methoxy-7-methyl-1,5-dioxooct-6-en-4-yl]-N2,3-dimethyl-4-oxo-1H,2H,5H-benzo[e]indole-2,3a-dicarboximidic acid

> <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      15.726  -7.576   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0      17.132  -8.202   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0      17.293  -9.734   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      18.700 -10.360   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      16.048 -10.639   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      16.048 -12.179   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      17.293 -13.084   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      18.700 -12.458   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      14.583 -12.655   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      15.613 -13.799   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      13.957 -14.062   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      14.862 -15.308   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      14.235 -16.715   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      12.704 -16.876   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      11.799 -15.630   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      12.425 -14.223   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      11.520 -12.977   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      12.146 -11.570   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      11.241 -10.324   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      13.678 -11.409   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      12.908 -10.075   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      11.443  -9.600   0.000  0.00  0.00           O+0
HETATM   23  N   UNK     0      13.678  -8.742   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0      12.908  -7.408   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      11.368  -7.408   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.598  -6.074   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.058  -6.074   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       8.288  -7.408   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       8.288  -4.741   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       6.748  -4.741   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      13.678  -6.074   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      12.908  -4.741   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      15.218  -6.074   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      15.988  -4.741   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      17.528  -4.741   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      15.218  -3.407   0.000  0.00  0.00           C+0
HETATM   37  N   UNK     0      14.583 -10.163   0.000  0.00  0.00           N+0
HETATM   38  C   UNK     0      14.583  -8.623   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   37                                                  
CONECT    6    5    7    9                                                  
CONECT    7    6    8                                                       
CONECT    8    7                                                            
CONECT    9    6   10   11   20                                             
CONECT   10    9                                                            
CONECT   11    9   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   11   17                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18    9   21   37                                             
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25   31                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29                                                            
CONECT   31   24   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34                                                            
CONECT   37   20    5   38                                                  
CONECT   38   37                                                            
MASTER        0    0    0    0    0    0    0    0   38    0   80    0
END

View in JSmol

Synonyms

Value	Source
(1S,2R,3AR)-9b-hydroxy-1-methoxy-N3a-[(4S)-1-methoxy-7-methyl-1,5-dioxooct-6-en-4-yl]-N2,3-dimethyl-4-oxo-1H,2H,3H,3ah,4H,5H,9BH-benzo[e]indole-2,3a-dicarboximidate	Generator

Chemical Formula

C₂₇H₃₅N₃O₈

Average Mass

529.5900 Da

Monoisotopic Mass

529.24242 Da

IUPAC Name

(1S,2R,3aR)-9b-hydroxy-1-methoxy-N3a-[(4S)-1-methoxy-7-methyl-1,5-dioxooct-6-en-4-yl]-N2,3-dimethyl-4-oxo-1H,2H,3H,3aH,4H,5H,9bH-benzo[e]indole-2,3a-dicarboximidic acid

Traditional Name

(1S,2R,3aR)-9b-hydroxy-1-methoxy-N3a-[(4S)-1-methoxy-7-methyl-1,5-dioxooct-6-en-4-yl]-N2,3-dimethyl-4-oxo-1H,2H,5H-benzo[e]indole-2,3a-dicarboximidic acid

CAS Registry Number

Not Available

SMILES

CO[C@H]1[C@@H](N(C)[C@]2(C(O)=N[C@@H](CCC(=O)OC)C(=O)C=C(C)C)C(=O)CC3=CC=CC=C3C12O)C(O)=NC

InChI Identifier

InChI=1S/C27H35N3O8/c1-15(2)13-19(31)18(11-12-21(33)37-5)29-25(35)26-20(32)14-16-9-7-8-10-17(16)27(26,36)23(38-6)22(30(26)4)24(34)28-3/h7-10,13,18,22-23,36H,11-12,14H2,1-6H3,(H,28,34)(H,29,35)/t18-,22+,23-,26-,27?/m0/s1

InChI Key

JSYSUIXFPMCTJG-SYQZULGTSA-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 albogriseolus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as gamma amino acids and derivatives. These are amino acids having a (-NH2) group attached to the gamma carbon atom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Gamma amino acids and derivatives

Alternative Parents

Substituents

Gamma amino acid or derivatives
Tetralin
Indole or derivatives
Aralkylamine
Fatty acid methyl ester
Fatty acid ester
Fatty acyl
Benzenoid
N-alkylpyrrolidine
Alpha,beta-unsaturated ketone
Methyl ester
Tertiary alcohol
Pyrrolidine
Enone
Acryloyl-group
Tertiary aliphatic amine
Tertiary amine
Ketone
Carboxylic acid ester
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Monocarboxylic acid or derivatives
Ether
Dialkyl ether
Carboximidic acid derivative
Carboximidic acid
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Amine
Alcohol
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	-0.49	ChemAxon
pKa (Strongest Acidic)	-4.5	ChemAxon
pKa (Strongest Basic)	11.89	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	158.32 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	138.05 m³·mol⁻¹	ChemAxon
Polarizability	54.22 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	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

163110233

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1s,2r,3ar)-9b-hydroxy-1-methoxy-n3a-[(4s)-1-methoxy-7-methyl-1,5-dioxooct-6-en-4-yl]-n2,3-dimethyl-4-oxo-1h,2h,5h-benzo[e]indole-2,3a-dicarboximidic acid (NP0206137)

MOL for NP0206137 ((1s,2r,3ar)-9b-hydroxy-1-methoxy-n3a-[(4s)-1-methoxy-7-methyl-1,5-dioxooct-6-en-4-yl]-n2,3-dimethyl-4-oxo-1h,2h,5h-benzo[e]indole-2,3a-dicarboximidic acid)

3D MOL for NP0206137 ((1s,2r,3ar)-9b-hydroxy-1-methoxy-n3a-[(4s)-1-methoxy-7-methyl-1,5-dioxooct-6-en-4-yl]-n2,3-dimethyl-4-oxo-1h,2h,5h-benzo[e]indole-2,3a-dicarboximidic acid)

3D SDF for NP0206137 ((1s,2r,3ar)-9b-hydroxy-1-methoxy-n3a-[(4s)-1-methoxy-7-methyl-1,5-dioxooct-6-en-4-yl]-n2,3-dimethyl-4-oxo-1h,2h,5h-benzo[e]indole-2,3a-dicarboximidic acid)

3D-SDF for NP0206137 ((1s,2r,3ar)-9b-hydroxy-1-methoxy-n3a-[(4s)-1-methoxy-7-methyl-1,5-dioxooct-6-en-4-yl]-n2,3-dimethyl-4-oxo-1h,2h,5h-benzo[e]indole-2,3a-dicarboximidic acid)

PDB for NP0206137 ((1s,2r,3ar)-9b-hydroxy-1-methoxy-n3a-[(4s)-1-methoxy-7-methyl-1,5-dioxooct-6-en-4-yl]-n2,3-dimethyl-4-oxo-1h,2h,5h-benzo[e]indole-2,3a-dicarboximidic acid)

3D PDB for NP0206137 ((1s,2r,3ar)-9b-hydroxy-1-methoxy-n3a-[(4s)-1-methoxy-7-methyl-1,5-dioxooct-6-en-4-yl]-n2,3-dimethyl-4-oxo-1h,2h,5h-benzo[e]indole-2,3a-dicarboximidic acid)

SMILES for NP0206137 ((1s,2r,3ar)-9b-hydroxy-1-methoxy-n3a-[(4s)-1-methoxy-7-methyl-1,5-dioxooct-6-en-4-yl]-n2,3-dimethyl-4-oxo-1h,2h,5h-benzo[e]indole-2,3a-dicarboximidic acid)

INCHI for NP0206137 ((1s,2r,3ar)-9b-hydroxy-1-methoxy-n3a-[(4s)-1-methoxy-7-methyl-1,5-dioxooct-6-en-4-yl]-n2,3-dimethyl-4-oxo-1h,2h,5h-benzo[e]indole-2,3a-dicarboximidic acid)

Structure for NP0206137 ((1s,2r,3ar)-9b-hydroxy-1-methoxy-n3a-[(4s)-1-methoxy-7-methyl-1,5-dioxooct-6-en-4-yl]-n2,3-dimethyl-4-oxo-1h,2h,5h-benzo[e]indole-2,3a-dicarboximidic acid)

3D Structure for NP0206137 ((1s,2r,3ar)-9b-hydroxy-1-methoxy-n3a-[(4s)-1-methoxy-7-methyl-1,5-dioxooct-6-en-4-yl]-n2,3-dimethyl-4-oxo-1h,2h,5h-benzo[e]indole-2,3a-dicarboximidic acid)