NP-MRD: Showing NP-Card for 1-[(2s,6r,14r,22r,25s)-25-[(2r)-3,3-dimethyloxiran-2-yl]-1,3,13,15-tetraazaheptacyclo[18.4.1.0²,⁶.0⁶,²².0⁷,¹².0¹⁴,²².0¹⁶,²¹]pentacosa-7,9,11,16,18,20-hexaen-3-yl]ethanone (NP0179929)

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Record Information

Version

2.0

Created at

2022-09-03 18:12:07 UTC

Updated at

2022-09-03 18:12:07 UTC

NP-MRD ID

NP0179929

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1-[(2s,6r,14r,22r,25s)-25-[(2r)-3,3-dimethyloxiran-2-yl]-1,3,13,15-tetraazaheptacyclo[18.4.1.0²,⁶.0⁶,²².0⁷,¹².0¹⁴,²².0¹⁶,²¹]pentacosa-7,9,11,16,18,20-hexaen-3-yl]ethanone

Description

727416-58-2 Belongs to the class of organic compounds known as alpha carbolines. These are organic compounds containing a pyrido[2,3-b]indole core (which is a pyridine fused to an indole). Based on a literature review very few articles have been published on 727416-58-2.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309032220122D          

 33 40  0  0  1  0            999 V2000
    6.6353    3.3994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3601    3.0054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0637    3.4360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3812    2.1806    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0902    1.7398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6086    1.0596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7621    0.8251    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2303    0.1070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8376    0.6654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6248    0.4187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8048   -0.3864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1975   -0.9449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4103   -0.6982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6067   -0.9220    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0399   -0.3106    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4604   -0.9285    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7088   -0.5582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0693   -1.1246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4968   -0.5110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7317    0.3126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4360    0.8140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0757    0.2289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5285    1.3420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1667    2.2067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8436    1.8837    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9449    1.5174    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    6.6753    1.6899    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  7  6  1  1  0  0  0
  7  8  1  0  0  0  0
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  9 10  1  0  0  0  0
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  8 13  1  0  0  0  0
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 26 33  1  0  0  0  0
 33  4  1  1  0  0  0
  7 33  1  0  0  0  0
M  END

     RDKit          3D

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   -3.9413   -1.7184    1.7831 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0159   -2.2082   -1.3095 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.0665   -2.0770    0.9500 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0065   -1.1682   -1.0716 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3428   -0.7232   -2.3739 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2988   -2.2195   -2.3920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7790   -4.4338   -1.0929 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309032220122D          

 33 40  0  0  1  0            999 V2000
    6.6353    3.3994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3601    3.0054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0637    3.4360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3812    2.1806    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0902    1.7398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6086    1.0596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7621    0.8251    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    5.1667    2.2067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8436    1.8837    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9449    1.5174    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0179929

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)N1CC[C@]23[C@H]1N1CC[C@]22[C@@H](NC4=CC=CC([C@H]1[C@H]1OC1(C)C)=C24)NC1=CC=CC=C31

> <INCHI_IDENTIFIER>
InChI=1S/C27H30N4O2/c1-15(32)30-13-11-26-17-8-4-5-9-18(17)28-23-27(26)12-14-31(24(26)30)21(22-25(2,3)33-22)16-7-6-10-19(29-23)20(16)27/h4-10,21-24,28-29H,11-14H2,1-3H3/t21-,22+,23+,24+,26-,27-/m0/s1

> <INCHI_KEY>
XJXBCJLZWKPOFG-JOOMPNRTSA-N

> <FORMULA>
C27H30N4O2

> <MOLECULAR_WEIGHT>
442.563

> <EXACT_MASS>
442.236876222

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_POLARIZABILITY>
48.14558815953251

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[(2S,6R,14R,22R,25S)-25-[(2R)-3,3-dimethyloxiran-2-yl]-1,3,13,15-tetraazaheptacyclo[18.4.1.0^{2,6}.0^{6,22}.0^{7,12}.0^{14,22}.0^{16,21}]pentacosa-7,9,11,16,18,20-hexaen-3-yl]ethan-1-one

> <JCHEM_LOGP>
2.423195459

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.576363572507951

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.34256538149632

> <JCHEM_PKA_STRONGEST_BASIC>
6.356195185585588

> <JCHEM_POLAR_SURFACE_AREA>
60.14000000000001

> <JCHEM_REFRACTIVITY>
128.2059

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
1-[(2S,6R,14R,22R,25S)-25-[(2R)-3,3-dimethyloxiran-2-yl]-1,3,13,15-tetraazaheptacyclo[18.4.1.0^{2,6}.0^{6,22}.0^{7,12}.0^{14,22}.0^{16,21}]pentacosa-7,9,11,16,18,20-hexaen-3-yl]ethanone

> <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      12.386   6.346   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.739   5.610   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      15.052   6.414   0.000  0.00  0.00           O+0
HETATM    4  N   UNK     0      13.778   4.071   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0      15.102   3.248   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      14.203   1.978   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      12.623   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      13.497   0.200   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      14.630   1.242   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      16.100   0.782   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      16.436  -0.721   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      15.302  -1.764   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      13.833  -1.303   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0      12.332  -1.721   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0      11.275  -0.580   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0      10.193  -1.733   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0       8.790  -1.042   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.596  -2.099   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.527  -0.954   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.966   0.583   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.281   1.519   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.475   0.427   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      10.999   1.025   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      10.320   2.505   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.644   4.119   0.000  0.00  0.00           C+0
HETATM   26  N   UNK     0      10.908   3.516   0.000  0.00  0.00           N+0
HETATM   27  C   UNK     0       9.231   2.833   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.279   4.044   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       6.850   4.617   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       8.061   5.568   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       7.711   7.068   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       9.351   6.410   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      12.460   3.154   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   33                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   23   33                                             
CONECT    8    7    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12    8   14                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   23                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   22                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   27                                                  
CONECT   22   21   17   23                                                  
CONECT   23   22   15    7   24                                             
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   33                                                  
CONECT   27   26   21   28                                                  
CONECT   28   27   29   30                                                  
CONECT   29   28   30                                                       
CONECT   30   29   28   31   32                                             
CONECT   31   30                                                            
CONECT   32   30                                                            
CONECT   33   26    4    7                                                  
MASTER        0    0    0    0    0    0    0    0   33    0   80    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₇H₃₀N₄O₂

Average Mass

442.5630 Da

Monoisotopic Mass

442.23688 Da

IUPAC Name

1-[(2S,6R,14R,22R,25S)-25-[(2R)-3,3-dimethyloxiran-2-yl]-1,3,13,15-tetraazaheptacyclo[18.4.1.0^{2,6}.0^{6,22}.0^{7,12}.0^{14,22}.0^{16,21}]pentacosa-7,9,11,16,18,20-hexaen-3-yl]ethan-1-one

Traditional Name

1-[(2S,6R,14R,22R,25S)-25-[(2R)-3,3-dimethyloxiran-2-yl]-1,3,13,15-tetraazaheptacyclo[18.4.1.0^{2,6}.0^{6,22}.0^{7,12}.0^{14,22}.0^{16,21}]pentacosa-7,9,11,16,18,20-hexaen-3-yl]ethanone

CAS Registry Number

Not Available

SMILES

CC(=O)N1CC[C@]23[C@H]1N1CC[C@]22[C@@H](NC4=CC=CC([C@H]1[C@H]1OC1(C)C)=C24)NC1=CC=CC=C31

InChI Identifier

InChI=1S/C27H30N4O2/c1-15(32)30-13-11-26-17-8-4-5-9-18(17)28-23-27(26)12-14-31(24(26)30)21(22-25(2,3)33-22)16-7-6-10-19(29-23)20(16)27/h4-10,21-24,28-29H,11-14H2,1-3H3/t21-,22+,23+,24+,26-,27-/m0/s1

InChI Key

XJXBCJLZWKPOFG-JOOMPNRTSA-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alpha carbolines. These are organic compounds containing a pyrido[2,3-b]indole core (which is a pyridine fused to an indole).

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Pyridoindoles

Direct Parent

Alpha carbolines

Alternative Parents

Substituents

Alpha-carboline
Aminoquinoline
Benzazepine
Tetrahydroquinoline
Naphthyridine
Dihydroindole
N-acylpyrrolidine
Azepine
Benzenoid
Piperidine
Tertiary carboxylic acid amide
Pyrrolidine
Acetamide
Carboxamide group
Carboxylic acid derivative
Dialkyl ether
Oxirane
Ether
Oxacycle
Azacycle
Amine
Organonitrogen compound
Carbonyl group
Organooxygen compound
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organic nitrogen 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	2.42	ChemAxon
pKa (Strongest Acidic)	15.34	ChemAxon
pKa (Strongest Basic)	6.36	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	60.14 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	128.21 m³·mol⁻¹	ChemAxon
Polarizability	48.15 Å³	ChemAxon
Number of Rings	8	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

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00026690

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

101498399

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 1-[(2s,6r,14r,22r,25s)-25-[(2r)-3,3-dimethyloxiran-2-yl]-1,3,13,15-tetraazaheptacyclo[18.4.1.0²,⁶.0⁶,²².0⁷,¹².0¹⁴,²².0¹⁶,²¹]pentacosa-7,9,11,16,18,20-hexaen-3-yl]ethanone (NP0179929)

MOL for NP0179929 (1-[(2s,6r,14r,22r,25s)-25-[(2r)-3,3-dimethyloxiran-2-yl]-1,3,13,15-tetraazaheptacyclo[18.4.1.0²,⁶.0⁶,²².0⁷,¹².0¹⁴,²².0¹⁶,²¹]pentacosa-7,9,11,16,18,20-hexaen-3-yl]ethanone)

3D MOL for NP0179929 (1-[(2s,6r,14r,22r,25s)-25-[(2r)-3,3-dimethyloxiran-2-yl]-1,3,13,15-tetraazaheptacyclo[18.4.1.0²,⁶.0⁶,²².0⁷,¹².0¹⁴,²².0¹⁶,²¹]pentacosa-7,9,11,16,18,20-hexaen-3-yl]ethanone)

3D SDF for NP0179929 (1-[(2s,6r,14r,22r,25s)-25-[(2r)-3,3-dimethyloxiran-2-yl]-1,3,13,15-tetraazaheptacyclo[18.4.1.0²,⁶.0⁶,²².0⁷,¹².0¹⁴,²².0¹⁶,²¹]pentacosa-7,9,11,16,18,20-hexaen-3-yl]ethanone)

3D-SDF for NP0179929 (1-[(2s,6r,14r,22r,25s)-25-[(2r)-3,3-dimethyloxiran-2-yl]-1,3,13,15-tetraazaheptacyclo[18.4.1.0²,⁶.0⁶,²².0⁷,¹².0¹⁴,²².0¹⁶,²¹]pentacosa-7,9,11,16,18,20-hexaen-3-yl]ethanone)

PDB for NP0179929 (1-[(2s,6r,14r,22r,25s)-25-[(2r)-3,3-dimethyloxiran-2-yl]-1,3,13,15-tetraazaheptacyclo[18.4.1.0²,⁶.0⁶,²².0⁷,¹².0¹⁴,²².0¹⁶,²¹]pentacosa-7,9,11,16,18,20-hexaen-3-yl]ethanone)

3D PDB for NP0179929 (1-[(2s,6r,14r,22r,25s)-25-[(2r)-3,3-dimethyloxiran-2-yl]-1,3,13,15-tetraazaheptacyclo[18.4.1.0²,⁶.0⁶,²².0⁷,¹².0¹⁴,²².0¹⁶,²¹]pentacosa-7,9,11,16,18,20-hexaen-3-yl]ethanone)

SMILES for NP0179929 (1-[(2s,6r,14r,22r,25s)-25-[(2r)-3,3-dimethyloxiran-2-yl]-1,3,13,15-tetraazaheptacyclo[18.4.1.0²,⁶.0⁶,²².0⁷,¹².0¹⁴,²².0¹⁶,²¹]pentacosa-7,9,11,16,18,20-hexaen-3-yl]ethanone)

INCHI for NP0179929 (1-[(2s,6r,14r,22r,25s)-25-[(2r)-3,3-dimethyloxiran-2-yl]-1,3,13,15-tetraazaheptacyclo[18.4.1.0²,⁶.0⁶,²².0⁷,¹².0¹⁴,²².0¹⁶,²¹]pentacosa-7,9,11,16,18,20-hexaen-3-yl]ethanone)

Structure for NP0179929 (1-[(2s,6r,14r,22r,25s)-25-[(2r)-3,3-dimethyloxiran-2-yl]-1,3,13,15-tetraazaheptacyclo[18.4.1.0²,⁶.0⁶,²².0⁷,¹².0¹⁴,²².0¹⁶,²¹]pentacosa-7,9,11,16,18,20-hexaen-3-yl]ethanone)

3D Structure for NP0179929 (1-[(2s,6r,14r,22r,25s)-25-[(2r)-3,3-dimethyloxiran-2-yl]-1,3,13,15-tetraazaheptacyclo[18.4.1.0²,⁶.0⁶,²².0⁷,¹².0¹⁴,²².0¹⁶,²¹]pentacosa-7,9,11,16,18,20-hexaen-3-yl]ethanone)