NP-MRD: Showing NP-Card for (2r,3s,5e,9s)-5-(1-hydroxyethylidene)-8,8-dimethyl-7,16-diazapentacyclo[9.6.1.0²,⁹.0³,⁷.0¹⁵,¹⁸]octadeca-1(17),11(18),12,14-tetraene-4,6-dione (NP0220446)

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Record Information

Version

2.0

Created at

2022-09-05 21:45:28 UTC

Updated at

2022-09-05 21:45:28 UTC

NP-MRD ID

NP0220446

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2r,3s,5e,9s)-5-(1-hydroxyethylidene)-8,8-dimethyl-7,16-diazapentacyclo[9.6.1.0²,⁹.0³,⁷.0¹⁵,¹⁸]octadeca-1(17),11(18),12,14-tetraene-4,6-dione

Description

(2R,3S,5E,9S)-5-(1-hydroxyethylidene)-8,8-dimethyl-7,16-diazapentacyclo[9.6.1.0²,⁹.0³,⁷.0¹⁵,¹⁸]Octadeca-1(17),11(18),12,14-tetraene-4,6-dione belongs to the class of organic compounds known as 3-alkylindoles. 3-Alkylindoles are compounds containing an indole moiety that carries an alkyl chain at the 3-position. (2r,3s,5e,9s)-5-(1-hydroxyethylidene)-8,8-dimethyl-7,16-diazapentacyclo[9.6.1.0²,⁹.0³,⁷.0¹⁵,¹⁸]octadeca-1(17),11(18),12,14-tetraene-4,6-dione is found in Aspergillus oryzae. Based on a literature review very few articles have been published on (2R,3S,5E,9S)-5-(1-hydroxyethylidene)-8,8-dimethyl-7,16-diazapentacyclo[9.6.1.0²,⁹.0³,⁷.0¹⁵,¹⁸]Octadeca-1(17),11(18),12,14-tetraene-4,6-dione.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652309052223452D          

 25 29  0  0  1  0            999 V2000
    7.3596    0.8561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6596    0.4195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6877   -0.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9315    0.8074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1897    0.4464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0458   -0.3659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6171    1.0403    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8048    1.1843    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1542    0.6769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0960   -0.1461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2953   -0.3450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8587    0.3550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0464    0.4990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7649    1.2744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2957    1.9060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2754    1.8036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3896    0.9866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9259    2.3110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6906    2.0013    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4324    2.3624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9958    3.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0829    2.8698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0050    1.7684    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8174    1.6245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4113    2.1971    0.0000 O   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
  2  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
  9 17  1  0  0  0  0
 12 17  1  0  0  0  0
 16 18  1  0  0  0  0
 19 18  1  6  0  0  0
  8 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
  7 23  1  6  0  0  0
 23 24  1  0  0  0  0
  4 24  1  0  0  0  0
 24 25  2  0  0  0  0
M  END


  Mrv1652309052223452D          

 25 29  0  0  1  0            999 V2000
    7.3596    0.8561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6596    0.4195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6877   -0.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9315    0.8074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1897    0.4464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0458   -0.3659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6171    1.0403    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8048    1.1843    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1542    0.6769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0960   -0.1461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2953   -0.3450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8587    0.3550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0464    0.4990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7649    1.2744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2957    1.9060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2754    1.8036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3896    0.9866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9259    2.3110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6906    2.0013    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4324    2.3624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9958    3.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0829    2.8698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0050    1.7684    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8174    1.6245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4113    2.1971    0.0000 O   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
  2  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
  9 17  1  0  0  0  0
 12 17  1  0  0  0  0
 16 18  1  0  0  0  0
 19 18  1  6  0  0  0
  8 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
  7 23  1  6  0  0  0
 23 24  1  0  0  0  0
  4 24  1  0  0  0  0
 24 25  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0220446

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C\C(O)=C1\C(=O)[C@@H]2[C@@H]3[C@H](CC4=C5C(NC=C35)=CC=C4)C(C)(C)N2C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H20N2O3/c1-9(23)14-18(24)17-16-11-8-21-13-6-4-5-10(15(11)13)7-12(16)20(2,3)22(17)19(14)25/h4-6,8,12,16-17,21,23H,7H2,1-3H3/b14-9+/t12-,16-,17-/m0/s1

> <INCHI_KEY>
CNZIQHGDUXRUJS-HVWJAXCVSA-N

> <FORMULA>
C20H20N2O3

> <MOLECULAR_WEIGHT>
336.391

> <EXACT_MASS>
336.147392512

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
36.56705905599554

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R,3S,5E,9S)-5-(1-hydroxyethylidene)-8,8-dimethyl-7,16-diazapentacyclo[9.6.1.0^{2,9}.0^{3,7}.0^{15,18}]octadeca-1(17),11(18),12,14-tetraene-4,6-dione

> <JCHEM_LOGP>
2.1560252369999997

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.047850519465376

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.324917338655924

> <JCHEM_PKA_STRONGEST_BASIC>
-0.6120433522332939

> <JCHEM_POLAR_SURFACE_AREA>
73.4

> <JCHEM_REFRACTIVITY>
94.87610000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S,5E,9S)-5-(1-hydroxyethylidene)-8,8-dimethyl-7,16-diazapentacyclo[9.6.1.0^{2,9}.0^{3,7}.0^{15,18}]octadeca-1(17),11(18),12,14-tetraene-4,6-dione

> <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      13.738   1.598   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.431   0.783   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      12.484  -0.756   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      11.072   1.507   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.687   0.833   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       9.419  -0.683   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       8.619   1.942   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.102   2.211   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.888   1.264   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.779  -0.273   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       4.285  -0.644   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0       3.470   0.663   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.953   0.931   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.428   2.379   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.419   3.558   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.247   3.367   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.460   1.842   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.462   4.314   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.889   3.736   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.274   4.410   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.459   5.716   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.488   5.357   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0       9.343   3.301   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0      10.859   3.032   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      11.968   4.101   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   24                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   23                                                  
CONECT    8    7    9   19                                                  
CONECT    9    8   10   17                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   17                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16    9   12                                                  
CONECT   18   16   19                                                       
CONECT   19   18    8   20                                                  
CONECT   20   19   21   22   23                                             
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   20    7   24                                                  
CONECT   24   23    4   25                                                  
CONECT   25   24                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   58    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₀H₂₀N₂O₃

Average Mass

336.3910 Da

Monoisotopic Mass

336.14739 Da

IUPAC Name

(2R,3S,5E,9S)-5-(1-hydroxyethylidene)-8,8-dimethyl-7,16-diazapentacyclo[9.6.1.0^{2,9}.0^{3,7}.0^{15,18}]octadeca-1(17),11(18),12,14-tetraene-4,6-dione

Traditional Name

(2R,3S,5E,9S)-5-(1-hydroxyethylidene)-8,8-dimethyl-7,16-diazapentacyclo[9.6.1.0^{2,9}.0^{3,7}.0^{15,18}]octadeca-1(17),11(18),12,14-tetraene-4,6-dione

CAS Registry Number

Not Available

SMILES

C\C(O)=C1\C(=O)[C@@H]2[C@@H]3[C@H](CC4=C5C(NC=C35)=CC=C4)C(C)(C)N2C1=O

InChI Identifier

InChI=1S/C20H20N2O3/c1-9(23)14-18(24)17-16-11-8-21-13-6-4-5-10(15(11)13)7-12(16)20(2,3)22(17)19(14)25/h4-6,8,12,16-17,21,23H,7H2,1-3H3/b14-9+/t12-,16-,17-/m0/s1

InChI Key

CNZIQHGDUXRUJS-HVWJAXCVSA-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
Aspergillus oryzae	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 3-alkylindoles. 3-Alkylindoles are compounds containing an indole moiety that carries an alkyl chain at the 3-position.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Indoles

Direct Parent

3-alkylindoles

Alternative Parents

Substituents

3-alkylindole
Pyrrolizidinone
Isoindole or derivatives
Isoindoline
Pyrrolizidine
Benzenoid
N-alkylpyrrolidine
3-pyrrolidone
2-pyrrolidone
Pyrrolidone
Heteroaromatic compound
Vinylogous acid
Tertiary carboxylic acid amide
Pyrrolidine
Pyrrole
Lactam
Ketone
Carboxamide group
Azacycle
Enol
Carboxylic acid derivative
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	2.16	ChemAxon
pKa (Strongest Acidic)	5.32	ChemAxon
pKa (Strongest Basic)	-0.61	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	73.4 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	94.88 m³·mol⁻¹	ChemAxon
Polarizability	36.57 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

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135772592

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References

General References

LOTUS database [Link]

Showing NP-Card for (2r,3s,5e,9s)-5-(1-hydroxyethylidene)-8,8-dimethyl-7,16-diazapentacyclo[9.6.1.0²,⁹.0³,⁷.0¹⁵,¹⁸]octadeca-1(17),11(18),12,14-tetraene-4,6-dione (NP0220446)

MOL for NP0220446 ((2r,3s,5e,9s)-5-(1-hydroxyethylidene)-8,8-dimethyl-7,16-diazapentacyclo[9.6.1.0²,⁹.0³,⁷.0¹⁵,¹⁸]octadeca-1(17),11(18),12,14-tetraene-4,6-dione)

3D MOL for NP0220446 ((2r,3s,5e,9s)-5-(1-hydroxyethylidene)-8,8-dimethyl-7,16-diazapentacyclo[9.6.1.0²,⁹.0³,⁷.0¹⁵,¹⁸]octadeca-1(17),11(18),12,14-tetraene-4,6-dione)

3D SDF for NP0220446 ((2r,3s,5e,9s)-5-(1-hydroxyethylidene)-8,8-dimethyl-7,16-diazapentacyclo[9.6.1.0²,⁹.0³,⁷.0¹⁵,¹⁸]octadeca-1(17),11(18),12,14-tetraene-4,6-dione)

3D-SDF for NP0220446 ((2r,3s,5e,9s)-5-(1-hydroxyethylidene)-8,8-dimethyl-7,16-diazapentacyclo[9.6.1.0²,⁹.0³,⁷.0¹⁵,¹⁸]octadeca-1(17),11(18),12,14-tetraene-4,6-dione)

PDB for NP0220446 ((2r,3s,5e,9s)-5-(1-hydroxyethylidene)-8,8-dimethyl-7,16-diazapentacyclo[9.6.1.0²,⁹.0³,⁷.0¹⁵,¹⁸]octadeca-1(17),11(18),12,14-tetraene-4,6-dione)

3D PDB for NP0220446 ((2r,3s,5e,9s)-5-(1-hydroxyethylidene)-8,8-dimethyl-7,16-diazapentacyclo[9.6.1.0²,⁹.0³,⁷.0¹⁵,¹⁸]octadeca-1(17),11(18),12,14-tetraene-4,6-dione)

SMILES for NP0220446 ((2r,3s,5e,9s)-5-(1-hydroxyethylidene)-8,8-dimethyl-7,16-diazapentacyclo[9.6.1.0²,⁹.0³,⁷.0¹⁵,¹⁸]octadeca-1(17),11(18),12,14-tetraene-4,6-dione)

INCHI for NP0220446 ((2r,3s,5e,9s)-5-(1-hydroxyethylidene)-8,8-dimethyl-7,16-diazapentacyclo[9.6.1.0²,⁹.0³,⁷.0¹⁵,¹⁸]octadeca-1(17),11(18),12,14-tetraene-4,6-dione)

Structure for NP0220446 ((2r,3s,5e,9s)-5-(1-hydroxyethylidene)-8,8-dimethyl-7,16-diazapentacyclo[9.6.1.0²,⁹.0³,⁷.0¹⁵,¹⁸]octadeca-1(17),11(18),12,14-tetraene-4,6-dione)

3D Structure for NP0220446 ((2r,3s,5e,9s)-5-(1-hydroxyethylidene)-8,8-dimethyl-7,16-diazapentacyclo[9.6.1.0²,⁹.0³,⁷.0¹⁵,¹⁸]octadeca-1(17),11(18),12,14-tetraene-4,6-dione)